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Showing metabocard for N-(3-(Aminomethyl)benzyl)acetamidine (HMDB0254998)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:31:20 UTC
Update Date2022-09-22 17:44:25 UTC
HMDB IDHMDB0254998
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(3-(Aminomethyl)benzyl)acetamidine
DescriptionN-[3-(aminomethyl)benzyl]acetamidine, also known as 1400 W or W1400, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. N-[3-(aminomethyl)benzyl]acetamidine is a very strong basic compound (based on its pKa). An aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-(aminomethyl)benzyl)acetamidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(3-(Aminomethyl)benzyl)acetamidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

14W
  Mrv0541 02231215552D          

 13 13  0  0  0  0            999 V2000
    2.7052    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

HMDB0254998
     RDKit          3D
N-(3-(Aminomethyl)benzyl)acetamidine
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8021   -0.3453   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -0.8820    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -2.0858    0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.0809    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.6401    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.3056    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.6705    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    2.4791    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.9116    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5439   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.0542   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.4878   -0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2483    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.7638    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.7560   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.6753   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -2.4620    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.9341   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.1313    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.5080   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    2.1205    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    3.5674    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    2.5243   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    0.2153    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    0.3912   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.8145   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.9111   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -1.3289   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END
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3D SDF for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

14W
  Mrv0541 02231215552D          

 13 13  0  0  0  0            999 V2000
    2.7052    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254998

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=N)NCC1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

> <INCHI_KEY>
RODUKNYOEVZQPR-UHFFFAOYSA-N

> <FORMULA>
C10H15N3

> <MOLECULAR_WEIGHT>
177.2462

> <EXACT_MASS>
177.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.485514118589133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.16739080433333353

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.163334386173622

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
64.92060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

HMDB0254998
     RDKit          3D
N-(3-(Aminomethyl)benzyl)acetamidine
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8021   -0.3453   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -0.8820    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -2.0858    0.5829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -0.0809    0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -0.6401    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.3056    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.6705    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    2.4791    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.9116    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.5439   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.0542   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -1.4878   -0.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2483    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.7638    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250    0.7560   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.6753   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -2.4620    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.9341   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.1313    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.5080   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    2.1205    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    3.5674    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    2.5243   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    0.2153    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    0.3912   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.8145   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.9111   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -1.3289   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
M  END
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PDB for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 14W                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.050   2.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.050   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.716  -0.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.382   0.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.382   2.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.716   2.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.716   4.498   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.382   5.268   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.382   6.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.049   7.578   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.716   7.578   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.383  -0.122   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.717   0.648   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

COMPND    HMDB0254998
HETATM    1  C1  UNL     1       4.802  -0.345  -0.347  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.489  -0.882   0.125  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.446  -2.086   0.583  1.00  0.00           N  
HETATM    4  N2  UNL     1       2.313  -0.081   0.070  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.013  -0.640   0.264  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.108   0.306   0.204  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.036   1.670   0.300  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.172   2.479   0.224  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.414   1.912   0.048  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.501   0.544  -0.050  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.865  -0.054  -0.242  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.760  -1.488  -0.322  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.376  -0.248   0.026  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.628  -0.764   0.238  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.725   0.756  -0.287  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.945  -0.675  -1.404  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.532  -2.462   0.912  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.417   0.934  -0.120  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.031  -1.131   1.282  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.833  -1.508  -0.433  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.927   2.121   0.441  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.073   3.567   0.305  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.307   2.524  -0.013  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.520   0.215   0.601  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.234   0.391  -1.211  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.583  -1.815  -1.315  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.665  -1.911  -0.014  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.487  -1.329  -0.056  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    3   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    7   13
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   13   13
CONECT   11   12   24   25
CONECT   12   26   27
CONECT   13   28
END
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SMILES for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

CC(=N)NCC1=CC=CC(CN)=C1
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INCHI for HMDB0254998 (N-(3-(Aminomethyl)benzyl)acetamidine)

InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1400 WChEBI
1400WChEBI
W1400ChEBI
1400W CPDMeSH
Chemical FormulaC10H15N3
Average Molecular Weight177.2462
Monoisotopic Molecular Weight177.126597495
IUPAC NameN-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
Traditional NameN-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
CAS Registry NumberNot Available
SMILES
CC(=N)NCC1=CC=CC(CN)=C1
InChI Identifier
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChI KeyRODUKNYOEVZQPR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Primary amine
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.35ALOGPS
logP0.17ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)12.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area61.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.92 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.08630932474
DeepCCS[M-H]-142.30130932474
DeepCCS[M-2H]-179.99230932474
DeepCCS[M+Na]+155.5330932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.732859911
AllCCS[M+Na]+144.832859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-143.332859911
AllCCS[M+HCOO]-144.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.8914 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.67 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid465.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid250.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid93.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid247.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)693.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid615.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid83.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid538.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid163.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate578.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA485.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water190.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(3-(Aminomethyl)benzyl)acetamidineCC(=N)NCC1=CC=CC(CN)=C12810.1Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidineCC(=N)NCC1=CC=CC(CN)=C11769.5Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidineCC(=N)NCC1=CC=CC(CN)=C11935.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C)=C12103.2Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C)=C11826.3Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C)=C12764.0Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN)=C11946.3Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN)=C11846.7Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN)=C12735.2Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C1933.2Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C1907.2Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C2750.2Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C)=C12057.1Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C)=C11941.9Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #1CC(=N[Si](C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C)=C12500.3Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2085.9Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2055.4Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2475.8Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12254.4Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12037.7Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12629.0Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #4CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C1958.5Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #4CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C1972.6Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TMS,isomer #4CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C2474.2Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2071.5Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2047.6Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C)=C1)[Si](C)(C)C2261.5Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12198.2Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12090.3Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #2CC(=N[Si](C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C12425.4Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2195.2Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2225.3Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2395.7Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2195.6Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2162.8Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TMS,isomer #1CC(=N[Si](C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C)[Si](C)(C)C)=C1)[Si](C)(C)C2190.2Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12311.9Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12091.5Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #1CC(=N)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12844.8Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN)=C12192.8Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN)=C12063.2Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN)=C12755.7Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2185.5Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2123.1Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,1TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2802.6Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12548.1Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12376.1Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C12633.5Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2565.8Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2502.1Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #2CC(=N)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2647.8Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12612.0Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12455.7Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #3CC(=N)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12712.4Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #4CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2416.5Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #4CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2367.4Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,2TBDMS,isomer #4CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN)=C1)[Si](C)(C)C(C)(C)C2602.4Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2756.6Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2646.8Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2599.0Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12857.0Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12648.4Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #2CC(=N[Si](C)(C)C(C)(C)C)NCC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12671.1Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2882.6Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2797.4Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,3TBDMS,isomer #3CC(=N)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2652.5Standard polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C3103.3Semi standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2893.2Standard non polar33892256
N-(3-(Aminomethyl)benzyl)acetamidine,4TBDMS,isomer #1CC(=N[Si](C)(C)C(C)(C)C)N(CC1=CC=CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C2579.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-a42a2392e5e3f8ab5faf2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 10V, Positive-QTOFsplash10-03fr-0900000000-1b21c77ed861911ed1282017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 20V, Positive-QTOFsplash10-03k9-1900000000-30c7ab4cbe226f1cb0822017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 40V, Positive-QTOFsplash10-00di-4900000000-943c21c4e3a6fb31a1f42017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 10V, Negative-QTOFsplash10-004i-2900000000-448a0de26f2668df34d32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 20V, Negative-QTOFsplash10-0a70-3900000000-599d53f49c1f6cdcb0132017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 40V, Negative-QTOFsplash10-0a4l-9200000000-1618926cb5ae385ba02b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 10V, Negative-QTOFsplash10-004i-1900000000-f27fdb4348aa352ecca82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 20V, Negative-QTOFsplash10-0a4i-9400000000-7b666c4af0c1b6e5ce1d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-(Aminomethyl)benzyl)acetamidine 40V, Negative-QTOFsplash10-0006-9100000000-a1de48346b1729f152282021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02044
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1433
PDB ID14W
ChEBI ID90721
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]