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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:42:34 UTC

Update Date

2022-03-07 03:18:14 UTC

HMDB ID

HMDB0240241

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thenyldiamine

Description

Thenyldiamine belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. In humans, thenyldiamine is involved in the metabolic disorder called thenyldiamine h1-antihistamine action pathway. Thenyldiamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Thenyldiamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0240241
     RDKit          3D
Thenyldiamine
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8877   -1.6651   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2316    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    0.3467   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.3218   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.2796    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.2121    0.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.5092    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.9321    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -2.2177   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -3.5296   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -4.3064    0.5088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.9549    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3864   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    2.5256    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    3.7449    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    3.8013   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    2.6673   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.4928   -1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.2876    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.8011   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.9382    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.3143   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.3386   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4197   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.4147    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.1609   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.3938    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.0057    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.5775    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.1103    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -1.4789   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -3.9581   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.8920    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4216    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    4.6029    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    4.7687   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.7952   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  8  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END


  Mrv1652309241721522D          

 18 19  0  0  0  0            999 V2000
    3.8232   -5.6828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -4.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -6.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -4.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -5.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405   -7.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -4.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669   -3.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240241

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3

> <INCHI_KEY>
RCGYDFVCAAKKNG-UHFFFAOYSA-N

> <FORMULA>
C14H19N3S

> <MOLECULAR_WEIGHT>
261.39

> <EXACT_MASS>
261.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56954751530001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.9816343703333326

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397188761556

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
78.3807

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thenyldiamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240241
     RDKit          3D
Thenyldiamine
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8877   -1.6651   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2316    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    0.3467   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.3218   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.2796    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.2121    0.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.5092    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.9321    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -2.2177   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -3.5296   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -4.3064    0.5088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.9549    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3864   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    2.5256    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    3.7449    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    3.8013   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    2.6673   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.4928   -1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.2876    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.8011   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.9382    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.3143   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.3386   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4197   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.4147    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.1609   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.3938    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.0057    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.5775    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.1103    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -1.4789   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -3.9581   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.8920    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4216    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    4.6029    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    4.7687   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.7952   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  8  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  S   UNK     0       7.137 -10.608   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0      11.462  -8.749   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      12.799 -12.597   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      14.125  -8.749   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.462 -10.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.799 -11.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.136  -7.988   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.799  -7.988   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.799  -8.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.125 -13.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.462 -13.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.799  -6.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.397  -8.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.637 -10.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.365  -9.271   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.125  -5.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.462  -7.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.462  -6.445   0.000  0.00  0.00           C+0
CONECT    1   14   15                                                       
CONECT    2    5    7    8                                                  
CONECT    3    6   10   11                                                  
CONECT    4    8   17                                                       
CONECT    5    2    6                                                       
CONECT    6    3    5                                                       
CONECT    7    2    9                                                       
CONECT    8    2    4   12                                                  
CONECT    9    7   13   14                                                  
CONECT   10    3                                                            
CONECT   11    3                                                            
CONECT   12    8   16                                                       
CONECT   13    9   15                                                       
CONECT   14    1    9                                                       
CONECT   15    1   13                                                       
CONECT   16   12   18                                                       
CONECT   17    4   18                                                       
CONECT   18   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0240241
HETATM    1  C1  UNL     1       2.888  -1.665  -0.009  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.836  -0.232   0.295  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.818   0.347  -0.644  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.520   0.322  -0.010  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.486  -0.280   0.880  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.842   0.212   0.690  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.911  -0.509   1.330  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.954  -1.932   0.784  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.548  -2.218  -0.457  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.633  -3.530  -0.864  1.00  0.00           C  
HETATM   11  S1  UNL     1      -2.281  -4.306   0.509  1.00  0.00           S  
HETATM   12  C9  UNL     1      -2.424  -2.955   1.558  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.081   1.386  -0.048  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.423   2.526   0.698  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.663   3.745   0.117  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.553   3.801  -1.255  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.217   2.667  -1.962  1.00  0.00           C  
HETATM   18  N3  UNL     1      -0.989   1.493  -1.365  1.00  0.00           N  
HETATM   19  H1  UNL     1       2.346  -2.288   0.701  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.645  -1.801  -1.071  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.978  -1.938   0.104  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.221   1.314  -0.309  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.673  -0.339  -0.812  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.328   0.420  -1.659  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.588   1.415   0.170  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.213   0.161  -1.064  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.532  -1.394   0.862  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.760   0.006   1.939  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.787  -0.577   2.446  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.924  -0.110   1.144  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.141  -1.479  -1.188  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.347  -3.958  -1.843  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.796  -2.892   2.606  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.496   2.422   1.771  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.920   4.603   0.714  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.746   4.769  -1.715  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.154   2.795  -3.045  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   13
CONECT    7    8   29   30
CONECT    8    9   12   12
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12
CONECT   12   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
END

HMDB0240241
     RDKit          3D
Thenyldiamine
 37 38  0  0  0  0  0  0  0  0999 V2000
    2.8877   -1.6651   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.2316    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    0.3467   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.3218   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.2796    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.2121    0.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.5092    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.9321    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -2.2177   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -3.5296   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -4.3064    0.5088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -2.9549    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.3864   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    2.5256    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    3.7449    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    3.8013   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    2.6673   -1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.4928   -1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.2876    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.8011   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.9382    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.3143   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.3386   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.4197   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.4147    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.1609   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -1.3938    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    0.0057    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.5775    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.1103    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -1.4789   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -3.9581   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -2.8920    2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4216    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    4.6029    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    4.7687   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    2.7952   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  8  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dethylandiamine	HMDB
Tenfidil	HMDB
Thefanil	HMDB
Thenfadil	HMDB
WIN 2848	HMDB
Thenyldiamine	HMDB
2-((2-Dimethylaminoethyl)-3-thenylamino)pyridine	MeSH, HMDB

Chemical Formula

C₁₄H₁₉N₃S

Average Molecular Weight

261.39

Monoisotopic Molecular Weight

261.129968798

IUPAC Name

N-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine

Traditional Name

thenyldiamine

CAS Registry Number

91-79-2

SMILES

CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3

InChI Key

RCGYDFVCAAKKNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyridine
Imidolactam
Pyridine
Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	2.98	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	19.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.38 m³·mol⁻¹	ChemAxon
Polarizability	29.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M-H]-	163.291	31661259
AllCCS	[M+H]+	158.754	31661259
DeepCCS	[M+H]+	151.615	30932474
DeepCCS	[M-H]-	149.257	30932474
DeepCCS	[M-2H]-	183.267	30932474
DeepCCS	[M+Na]+	158.498	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	162.2	32859911
AllCCS	[M+Na]+	163.2	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	163.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.39 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3639 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	372.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	291.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	332.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	818.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	649.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	47.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	755.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	156.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	714.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	551.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thenyldiamine	CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1	2723.2	Standard polar	33892256
Thenyldiamine	CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1	2040.5	Standard non polar	33892256
Thenyldiamine	CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1	1939.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thenyldiamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOF	splash10-03di-2090000000-7a0484fc12e8bfaae9f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOF	splash10-00xr-8290000000-8bd669375a61ed453735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOF	splash10-0229-9800000000-1131cb1fceb5933f4e59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Negative-QTOF	splash10-03di-0190000000-32bcfaf204b932d61f13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOF	splash10-03dr-1690000000-847070ffce515e69e1e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOF	splash10-0a4i-9600000000-f526013e47a86d23697d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Negative-QTOF	splash10-03di-0190000000-d045849319f83236a019	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOF	splash10-000i-1910000000-b54075c3682cedbcce74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOF	splash10-0019-4900000000-d7edd5d8a584fb16afe4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOF	splash10-03di-0090000000-459dc8d4959d8ddcb7af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOF	splash10-03xs-4090000000-fc7cf20845cd84ac3b93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOF	splash10-0a4i-9200000000-24001f671e45d0b5f19b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Thenyldiamine H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thenyldiamine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Bharadwaj PR, Bates KA, Porter T, Teimouri E, Perry G, Steele JW, Gandy S, Groth D, Martins RN, Verdile G: Latrepirdine: molecular mechanisms underlying potential therapeutic roles in Alzheimer's and other neurodegenerative diseases. Transl Psychiatry. 2013 Dec 3;3:e332. doi: 10.1038/tp.2013.97. [PubMed:24301650 ]

Showing metabocard for Thenyldiamine (HMDB0240241)

MOL for HMDB0240241 (Thenyldiamine)

3D MOL for HMDB0240241 (Thenyldiamine)

3D SDF for HMDB0240241 (Thenyldiamine)

3D-SDF for HMDB0240241 (Thenyldiamine)

PDB for HMDB0240241 (Thenyldiamine)

3D PDB for HMDB0240241 (Thenyldiamine)

SMILES for HMDB0240241 (Thenyldiamine)

INCHI for HMDB0240241 (Thenyldiamine)

Structure for HMDB0240241 (Thenyldiamine)

3D Structure for HMDB0240241 (Thenyldiamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra