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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:57:23 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037695

Secondary Accession Numbers

HMDB37695

Metabolite Identification

Common Name

Cyclohexyl 2-aminobenzoate

Description

Cyclohexyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Cyclohexyl 2-aminobenzoate is a mild, blossom, and neroli tasting compound. Based on a literature review very few articles have been published on Cyclohexyl 2-aminobenzoate.

Structure

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

HMDB0037695
     RDKit          3D
Cyclohexyl 2-aminobenzoate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.2290   -0.5964   -2.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -0.0053   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.3385   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.9153    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    1.1501    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8078    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.2336   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.1268   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.6469   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.0882    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.2286   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.0440   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    0.6450   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2081    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.4258    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.1638    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0224   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.5845   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805    0.1365   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.1689    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.6009    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.9894    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.6862   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    1.3711    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    1.8608   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -0.0001   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.5070   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -0.5584   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.4365    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.1993   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -1.8654    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -2.1403    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.8350    1.9455 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  2  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
M  END


  Mrv0541 05061309572D          

 16 17  0  0  0  0            999 V2000
    1.4289    3.3000    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    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
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037695

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2

> <INCHI_KEY>
KFEZETDKFSMLMG-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.2796

> <EXACT_MASS>
219.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53939677792866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclohexyl 2-aminobenzoate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.597067357666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.3921407371922

> <JCHEM_PKA_STRONGEST_BASIC>
2.2106454371427815

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
63.79790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037695
     RDKit          3D
Cyclohexyl 2-aminobenzoate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.2290   -0.5964   -2.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -0.0053   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.3385   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.9153    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    1.1501    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8078    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.2336   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.1268   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.6469   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.0882    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.2286   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.0440   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    0.6450   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2081    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.4258    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.1638    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0224   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.5845   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805    0.1365   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.1689    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.6009    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.9894    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.6862   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    1.3711    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    1.8608   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -0.0001   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.5070   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -0.5584   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.4365    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.1993   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -1.8654    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -2.1403    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.8350    1.9455 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  2  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  13.090   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   16                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   14                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12                                                            
CONECT   15   13                                                            
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0037695
HETATM    1  N1  UNL     1      -3.229  -0.596  -2.131  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.458  -0.005  -0.869  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.741   0.338  -0.432  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.968   0.915   0.799  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.874   1.150   1.606  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.592   0.808   1.172  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.373   0.234  -0.055  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.035  -0.127  -0.515  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.870  -0.647  -1.635  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.098   0.088   0.258  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.399  -0.229  -0.115  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.230   1.044  -0.119  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.575   0.645  -0.733  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.261  -0.208   0.320  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.469  -1.426   0.649  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.010  -1.164   0.897  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.356  -0.022  -2.987  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.937  -1.585  -2.259  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.581   0.136  -1.100  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.981   1.169   1.104  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.017   1.601   2.576  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.718   0.989   1.803  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.504  -0.686  -1.110  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.473   1.371   0.920  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.748   1.861  -0.689  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.347  -0.000  -1.621  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.186   1.507  -0.991  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.238  -0.558  -0.123  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.418   0.436   1.202  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.589  -2.199  -0.134  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.886  -1.865   1.582  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.483  -2.140   0.786  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.815  -0.835   1.945  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    7
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   16   23
CONECT   12   13   24   25
CONECT   13   14   26   27
CONECT   14   15   28   29
CONECT   15   16   30   31
CONECT   16   32   33
END

HMDB0037695
     RDKit          3D
Cyclohexyl 2-aminobenzoate
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.2290   -0.5964   -2.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -0.0053   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.3385   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.9153    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    1.1501    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8078    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.2336   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -0.1268   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.6469   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.0882    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.2286   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.0440   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    0.6450   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.2081    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -1.4258    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.1638    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0224   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.5845   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5805    0.1365   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.1689    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.6009    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.9894    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.6862   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    1.3711    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    1.8608   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -0.0001   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.5070   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -0.5584   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    0.4365    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.1993   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -1.8654    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -2.1403    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -0.8350    1.9455 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  2  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclohexyl 2-aminobenzoic acid	Generator
Anthranilic acid, cyclohexyl ester	HMDB
Benzoic acid, 2-amino-, cyclohexyl ester	HMDB
Cyclohexyl anthranilate	HMDB
FEMA 2350	HMDB
Cyclohexyl anthranilic acid	Generator

Chemical Formula

C₁₃H₁₇NO₂

Average Molecular Weight

219.2796

Monoisotopic Molecular Weight

219.125928793

IUPAC Name

cyclohexyl 2-aminobenzoate

Traditional Name

cyclohexyl 2-aminobenzoate

CAS Registry Number

7779-16-0

SMILES

NC1=CC=CC=C1C(=O)OC1CCCCC1

InChI Identifier

InChI=1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2

InChI Key

KFEZETDKFSMLMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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
Water Solubility	0.1 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	19.39	ChemAxon
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.8 m³·mol⁻¹	ChemAxon
Polarizability	24.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.46	31661259
DarkChem	[M-H]-	148.05	31661259
DeepCCS	[M+H]+	152.63	30932474
DeepCCS	[M-H]-	150.272	30932474
DeepCCS	[M-2H]-	184.659	30932474
DeepCCS	[M+Na]+	159.348	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	148.6	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.2	32859911
AllCCS	[M-H]-	153.7	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	154.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexyl 2-aminobenzoate	NC1=CC=CC=C1C(=O)OC1CCCCC1	2669.6	Standard polar	33892256
Cyclohexyl 2-aminobenzoate	NC1=CC=CC=C1C(=O)OC1CCCCC1	1827.3	Standard non polar	33892256
Cyclohexyl 2-aminobenzoate	NC1=CC=CC=C1C(=O)OC1CCCCC1	1873.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclohexyl 2-aminobenzoate,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC1	2015.2	Semi standard non polar	33892256
Cyclohexyl 2-aminobenzoate,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC1	1908.0	Standard non polar	33892256
Cyclohexyl 2-aminobenzoate,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C	2029.7	Semi standard non polar	33892256
Cyclohexyl 2-aminobenzoate,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C	1969.0	Standard non polar	33892256
Cyclohexyl 2-aminobenzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC1	2227.8	Semi standard non polar	33892256
Cyclohexyl 2-aminobenzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)OC1CCCCC1	2064.3	Standard non polar	33892256
Cyclohexyl 2-aminobenzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C(C)(C)C	2447.5	Semi standard non polar	33892256
Cyclohexyl 2-aminobenzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)OC1CCCCC1)[Si](C)(C)C(C)(C)C	2323.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gl-9300000000-85e6647339bf46445f8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclohexyl 2-aminobenzoate 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 - Cyclohexyl 2-aminobenzoate 10V, Positive-QTOF	splash10-00di-3390000000-df9922d5271fcee3577c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Positive-QTOF	splash10-0089-9530000000-1718b370cb2fe982e563	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Positive-QTOF	splash10-0fdo-9100000000-ff57ffcfb478c8e17cb5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Negative-QTOF	splash10-014i-4090000000-19685c12d5d4d584880f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Negative-QTOF	splash10-00kf-9250000000-6ad6dbe4b553161350fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9100000000-8e1741fc79cee719a284	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Negative-QTOF	splash10-014i-1090000000-a8b4291545fd58cd5f88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Negative-QTOF	splash10-00kf-9140000000-7be67d62174fcf26fe5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9100000000-94e0130aafa0a364cef6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 10V, Positive-QTOF	splash10-00di-0910000000-04193c221aa9a6d1e9c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 20V, Positive-QTOF	splash10-00di-1900000000-6b76f87f1f8c26250d24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclohexyl 2-aminobenzoate 40V, Positive-QTOF	splash10-0536-9100000000-32071c3c76c3a9cb502c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB016823

KNApSAcK ID

Not Available

Chemspider ID

22918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24510

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyclohexyl 2-aminobenzoate (HMDB0037695)

MOL for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

3D MOL for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

3D SDF for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

3D-SDF for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

PDB for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

3D PDB for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

SMILES for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

INCHI for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

Structure for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

3D Structure for HMDB0037695 (Cyclohexyl 2-aminobenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra