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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:22:29 UTC

Update Date

2021-09-26 22:55:22 UTC

HMDB ID

HMDB0246347

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2',3-Dimethyl-4-aminobiphenyl

Description

2',3-Dimethyl-4-aminobiphenyl belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2',3-Dimethyl-4-aminobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2',3-dimethyl-4-aminobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2',3-Dimethyl-4-aminobiphenyl 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

HMDB0246347
     RDKit          3D
2',3-Dimethyl-4-aminobiphenyl
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0476   -0.9867   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.2719   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.2580   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.3903    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.4318    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.6630    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.7955    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.6907   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.5253   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.6667   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.9953   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.0301    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.0170    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.3678    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.3312    0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.3220   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.9344   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.2737   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.7603   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.5207    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    2.7742    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8200   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.3973   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.1294    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -2.2374   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -2.7376    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.5578    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.5229    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.0795    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4968    1.1116 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv1652309112101222D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1C1=CC(C)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12/h3-9H,15H2,1-2H3

> <INCHI_KEY>
HSQVHYANHDSFFI-UHFFFAOYSA-N

> <FORMULA>
C14H15N

> <MOLECULAR_WEIGHT>
197.281

> <EXACT_MASS>
197.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.411781572381404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',3-dimethyl-[1,1'-biphenyl]-4-amine

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.8183880026666674

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.155516057093394

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
65.97700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3-dimethyl-4-aminobiphenyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246347
     RDKit          3D
2',3-Dimethyl-4-aminobiphenyl
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0476   -0.9867   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.2719   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.2580   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.3903    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.4318    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.6630    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.7955    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.6907   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.5253   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.6667   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.9953   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.0301    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.0170    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.3678    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.3312    0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.3220   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.9344   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.2737   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.7603   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.5207    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    2.7742    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8200   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.3973   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.1294    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -2.2374   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -2.7376    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.5578    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.5229    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.0795    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4968    1.1116 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.335   0.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246347
HETATM    1  C1  UNL     1       3.048  -0.987  -1.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.203  -0.272  -0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.820  -0.258  -0.652  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.005   0.390   0.249  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.448   0.432   0.147  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.086   1.663   0.315  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.446   1.795   0.232  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.204   0.691  -0.024  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.587  -0.525  -0.191  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.207  -0.667  -0.108  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.600  -1.995  -0.292  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.629   1.030   1.307  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.003   1.017   1.449  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.817   0.368   0.547  1.00  0.00           C  
HETATM   15  N1  UNL     1       4.227   0.331   0.658  1.00  0.00           N  
HETATM   16  H1  UNL     1       3.183  -0.322  -2.385  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.558  -1.934  -1.826  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.014  -1.274  -1.037  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.352  -0.760  -1.485  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.461   2.521   0.517  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.882   2.774   0.372  1.00  0.00           H  
HETATM   22  H7  UNL     1      -5.289   0.820  -0.086  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.189  -1.397  -0.393  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.631  -2.129   0.211  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.526  -2.237  -1.372  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.359  -2.738   0.102  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.045   1.558   2.049  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.486   1.523   2.285  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.859   1.080   0.316  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.665  -0.497   1.112  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4   19
CONECT    4    5   12   12
CONECT    5    6    6   10
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   24   25   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29   30
END

HMDB0246347
     RDKit          3D
2',3-Dimethyl-4-aminobiphenyl
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0476   -0.9867   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -0.2719   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -0.2580   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.3903    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    0.4318    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.6630    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.7955    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.6907   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -0.5253   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.6667   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.9953   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    1.0301    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.0170    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.3678    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.3312    0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -0.3220   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.9344   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.2737   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.7603   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.5207    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    2.7742    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8200   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.3973   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -2.1294    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -2.2374   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586   -2.7376    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.5578    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.5229    2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.0795    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4968    1.1116 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  2  1  0
 10  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',3-Dimethyl-4-aminobiphenyl hydrochloride	HMDB
3,2'-Dimethyl-4-aminobiphenyl	HMDB

Chemical Formula

C₁₄H₁₅N

Average Molecular Weight

197.281

Monoisotopic Molecular Weight

197.120449487

IUPAC Name

2',3-dimethyl-[1,1'-biphenyl]-4-amine

Traditional Name

2',3-dimethyl-4-aminobiphenyl

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1C1=CC(C)=C(N)C=C1

InChI Identifier

InChI=1S/C14H15N/c1-10-5-3-4-6-13(10)12-7-8-14(15)11(2)9-12/h3-9H,15H2,1-2H3

InChI Key

HSQVHYANHDSFFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Aminotoluene
Aniline or substituted anilines
Toluene
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
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)

Source

Exogenous

Exogenous (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	3.47	ALOGPS
logP	3.82	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.98 m³·mol⁻¹	ChemAxon
Polarizability	23.41 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
DeepCCS	[M+H]+	150.504	30932474
DeepCCS	[M-H]-	148.146	30932474
DeepCCS	[M-2H]-	181.828	30932474
DeepCCS	[M+Na]+	156.663	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.4	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.0281 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1874.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	473.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	275.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	438.4 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	528.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	153.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1406.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.0 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	1069.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	383.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.3 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	25.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3-Dimethyl-4-aminobiphenyl	CC1=CC=CC=C1C1=CC(C)=C(N)C=C1	2815.9	Standard polar	33892256
2',3-Dimethyl-4-aminobiphenyl	CC1=CC=CC=C1C1=CC(C)=C(N)C=C1	1865.9	Standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl	CC1=CC=CC=C1C1=CC(C)=C(N)C=C1	1905.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',3-Dimethyl-4-aminobiphenyl,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C	1966.8	Semi standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C	2065.0	Standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,1TMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C	2242.7	Standard polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	1979.9	Semi standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2167.5	Standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2225.6	Standard polar	33892256
2',3-Dimethyl-4-aminobiphenyl,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C(C)(C)C	2235.7	Semi standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C(C)(C)C	2291.9	Standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,1TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C)=CC=C1N[Si](C)(C)C(C)(C)C	2406.0	Standard polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TBDMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2462.5	Semi standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TBDMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2582.4	Standard non polar	33892256
2',3-Dimethyl-4-aminobiphenyl,2TBDMS,isomer #1	CC1=CC=CC=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2462.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-1900000000-9da5de6d6a1dbe77c60a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 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 - 2',3-Dimethyl-4-aminobiphenyl 10V, Positive-QTOF	splash10-0002-0900000000-ba96b989199f09a995b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 20V, Positive-QTOF	splash10-0002-0900000000-924867fa4ac2c9ff9699	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 40V, Positive-QTOF	splash10-0159-2900000000-e0d363e5cf47fe3d5a8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 10V, Negative-QTOF	splash10-0002-0900000000-9afa01e6bd85aeea7222	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 20V, Negative-QTOF	splash10-0002-0900000000-0adfeab190869965a49f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3-Dimethyl-4-aminobiphenyl 40V, Negative-QTOF	splash10-00lr-0900000000-106fa75e91df33e9be6c	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

24174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25948

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 2',3-Dimethyl-4-aminobiphenyl (HMDB0246347)

MOL for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

3D MOL for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

3D SDF for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

3D-SDF for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

PDB for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

3D PDB for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

SMILES for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

INCHI for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

Structure for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

3D Structure for HMDB0246347 (2',3-Dimethyl-4-aminobiphenyl)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra