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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:08:33 UTC

Update Date

2021-09-26 22:54:58 UTC

HMDB ID

HMDB0246103

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-Methyl-4-dimethylaminoazobenzene

Description

3'-Methyl-4-dimethylaminoazobenzene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 3'-Methyl-4-dimethylaminoazobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-methyl-4-dimethylaminoazobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Methyl-4-dimethylaminoazobenzene 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

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

HMDB0246103
     RDKit          3D
3'-Methyl-4-dimethylaminoazobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.7623    1.6287    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    0.3320    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -0.8148    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.9821    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -2.0585    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.9137   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.9255   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.3201    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.1415    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.7913   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.9738   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2201    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.3997    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    1.7049    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.7457   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.7303    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.9086    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    0.2658   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    2.3525    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.0491   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    1.4415    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7687    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -2.8613    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.9882    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.4023   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    1.7175   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.4201    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    2.0383   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    1.5536    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -0.6607    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.6492    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -0.9886   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.3248    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.6446    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.1357   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  6 18  2  0
 18  2  1  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv1652304061700092D          

 18 19  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246103

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3

> <INCHI_KEY>
LVTFSVIRYMXRSR-UHFFFAOYSA-N

> <FORMULA>
C15H17N3

> <MOLECULAR_WEIGHT>
239.322

> <EXACT_MASS>
239.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.360992045962977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.000604737333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5836407231430734

> <JCHEM_POLAR_SURFACE_AREA>
27.96

> <JCHEM_REFRACTIVITY>
79.84680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246103
     RDKit          3D
3'-Methyl-4-dimethylaminoazobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.7623    1.6287    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    0.3320    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -0.8148    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.9821    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -2.0585    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.9137   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.9255   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.3201    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.1415    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.7913   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.9738   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2201    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.3997    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    1.7049    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.7457   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.7303    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.9086    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    0.2658   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    2.3525    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.0491   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    1.4415    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7687    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -2.8613    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.9882    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.4023   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    1.7175   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.4201    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    2.0383   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    1.5536    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -0.6607    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.6492    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -0.9886   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.3248    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.6446    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.1357   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  6 18  2  0
 18  2  1  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 06-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-17         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246103
HETATM    1  C1  UNL     1      -5.762   1.629   0.105  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.045   0.332   0.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.648  -0.815   0.720  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.922  -1.982   0.814  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.580  -2.059   0.430  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.999  -0.914  -0.052  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.615  -0.925  -0.441  1.00  0.00           N  
HETATM    8  N2  UNL     1      -0.828  -0.320   0.294  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.565  -0.141   0.202  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.155   0.791  -0.619  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.542   0.974  -0.675  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.399   0.220   0.098  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.804   0.400   0.092  1.00  0.00           N  
HETATM   14  C11 UNL     1       5.407   1.705   0.212  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.673  -0.746  -0.037  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.796  -0.730   0.931  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.441  -0.909   0.986  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.699   0.266  -0.157  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.429   2.352   0.877  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.445   2.049  -0.875  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.843   1.442   0.135  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.697  -0.769   1.025  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.392  -2.861   1.193  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.048  -2.988   0.521  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.497   1.402  -1.247  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.979   1.717  -1.334  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.753   2.420   0.750  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.682   2.038  -0.804  1.00  0.00           H  
HETATM   29  H11 UNL     1       6.376   1.554   0.779  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.615  -0.661   0.505  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.118  -1.649   0.339  1.00  0.00           H  
HETATM   32  H14 UNL     1       5.894  -0.989  -1.102  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.477  -1.325   1.541  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.980  -1.645   1.629  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.198   1.136  -0.541  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7   18   18
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   16
CONECT   13   14   15
CONECT   14   27   28   29
CONECT   15   30   31   32
CONECT   16   17   17   33
CONECT   17   34
CONECT   18   35
END

HMDB0246103
     RDKit          3D
3'-Methyl-4-dimethylaminoazobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
   -5.7623    1.6287    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0447    0.3320    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -0.8148    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -1.9821    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -2.0585    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -0.9137   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.9255   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.3201    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.1415    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.7913   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    0.9738   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2201    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    0.3997    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    1.7049    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -0.7457   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -0.7303    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.9086    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    0.2658   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    2.3525    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    2.0491   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    1.4415    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7687    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -2.8613    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -2.9882    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.4023   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    1.7175   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    2.4201    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819    2.0383   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762    1.5536    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -0.6607    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.6492    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938   -0.9886   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.3248    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -1.6446    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.1357   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  6 18  2  0
 18  2  1  0
 17  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇N₃

Average Molecular Weight

239.322

Monoisotopic Molecular Weight

239.142247559

IUPAC Name

N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline

Traditional Name

N,N-dimethyl-4-[2-(3-methylphenyl)diazen-1-yl]aniline

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1

InChI Identifier

InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3

InChI Key

LVTFSVIRYMXRSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Toluene
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	4.9	ALOGPS
logP	5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.96 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.85 m³·mol⁻¹	ChemAxon
Polarizability	28.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	161.473	30932474
DeepCCS	[M-H]-	159.115	30932474
DeepCCS	[M-2H]-	192.002	30932474
DeepCCS	[M+Na]+	167.566	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	161.5	32859911
AllCCS	[M+Na]+	162.5	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Methyl-4-dimethylaminoazobenzene	CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1	2927.0	Standard polar	33892256
3'-Methyl-4-dimethylaminoazobenzene	CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1	2165.0	Standard non polar	33892256
3'-Methyl-4-dimethylaminoazobenzene	CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1	2369.7	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 - 3'-Methyl-4-dimethylaminoazobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1920000000-f299fcee50c4258adb5f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 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 - 3'-Methyl-4-dimethylaminoazobenzene 10V, Positive-QTOF	splash10-0006-0090000000-99e88927b4e82edff75d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 20V, Positive-QTOF	splash10-0006-0690000000-e9be80db183410a77eda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 40V, Positive-QTOF	splash10-05ox-9410000000-5081127631ace4be7a9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 10V, Negative-QTOF	splash10-000i-0090000000-1f6c947aecbb3a250305	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 20V, Negative-QTOF	splash10-000i-0290000000-00887637a160987a017d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Methyl-4-dimethylaminoazobenzene 40V, Negative-QTOF	splash10-05mp-1900000000-11ff4252e6674815082b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

21159393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5934

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

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 ]

Showing metabocard for 3'-Methyl-4-dimethylaminoazobenzene (HMDB0246103)

MOL for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

3D MOL for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

3D SDF for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

3D-SDF for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

PDB for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

3D PDB for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

SMILES for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

INCHI for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

Structure for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

3D Structure for HMDB0246103 (3'-Methyl-4-dimethylaminoazobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra