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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:00:58 UTC

Update Date

2023-02-21 17:24:35 UTC

HMDB ID

HMDB0035072

Secondary Accession Numbers

HMDB35072

Metabolite Identification

Common Name

2-Methylpropyl 2-aminobenzoate

Description

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

Structure

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

HMDB0035072
     RDKit          3D
2-Methylpropyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2710    0.8405    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    0.7213   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.5100   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.4377    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3038   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    0.0386    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.0726    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.1110    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0035   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.1440   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.4088   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.5181    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.3746    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.5069    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.8393   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7708    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -0.0293    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6365   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.4117   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.4786   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.6126   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4618    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.2933    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.2128   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -0.0517   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -0.5277   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.7261    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.4494    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.2969    2.9690 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061308132D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035072

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

> <INCHI_KEY>
ILCLJQFCMRCPNM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.506896414760437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 2-aminobenzoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.042100002

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39794780934671

> <JCHEM_PKA_STRONGEST_BASIC>
2.2149474610948943

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
56.52790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035072
     RDKit          3D
2-Methylpropyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2710    0.8405    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    0.7213   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.5100   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.4377    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3038   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    0.0386    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.0726    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.1110    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0035   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.1440   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.4088   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.5181    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.3746    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.5069    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.8393   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7708    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -0.0293    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6365   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.4117   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.4786   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.6126   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4618    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.2933    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.2128   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -0.0517   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -0.5277   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.7261    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.4494    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.2969    2.9690 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   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       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   14                                                       
CONECT    8    1    2    7                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035072
HETATM    1  C1  UNL     1       4.271   0.840   0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.978   0.721  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.134  -0.510  -1.362  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.881   0.438   0.497  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.613   0.304  -0.114  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.506   0.039   0.653  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.330  -0.073   1.892  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.843  -0.111   0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.079   0.003  -1.270  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.362  -0.144  -1.782  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.434  -0.409  -0.951  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.173  -0.518   0.391  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.901  -0.375   0.923  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.730  -0.507   2.344  1.00  0.00           N  
HETATM   15  H1  UNL     1       5.140   0.839  -0.385  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.200   1.771   0.908  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.344  -0.029   1.031  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.846   1.637  -1.056  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.910  -1.412  -0.734  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.441  -0.479  -2.204  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.205  -0.613  -1.657  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.158  -0.462   1.084  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.808   1.293   1.207  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.244   0.213  -1.944  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.536  -0.052  -2.851  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.452  -0.528  -1.341  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.001  -0.726   1.065  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.790  -1.449   2.758  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.548   0.297   2.969  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28   29
END

HMDB0035072
     RDKit          3D
2-Methylpropyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2710    0.8405    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    0.7213   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.5100   -1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    0.4377    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3038   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    0.0386    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.0726    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -0.1110    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0035   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.1440   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.4088   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -0.5181    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.3746    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -0.5069    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.8393   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7708    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -0.0293    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461    1.6365   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.4117   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.4786   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -0.6126   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.4618    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.2933    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    0.2128   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -0.0517   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -0.5277   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -0.7261    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.4494    2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.2969    2.9690 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methylpropyl 2-aminobenzoic acid	Generator
Anthranilic acid, isobutyl ester	HMDB
Benzoic acid, 2-amino-, 2-methylpropyl ester	HMDB
FEMA 2182	HMDB
Isobutyl 2-aminobenzoate	HMDB
Isobutyl anthranilate	HMDB
Isobutyl O-aminobenzoate	HMDB
Isobutyl anthranilic acid	Generator

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

IUPAC Name

2-methylpropyl 2-aminobenzoate

Traditional Name

2-methylpropyl 2-aminobenzoate

CAS Registry Number

7779-77-3

SMILES

CC(C)COC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

InChI Key

ILCLJQFCMRCPNM-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

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035072)
Cell membrane (HMDB: HMDB0035072)

Source

Exogenous

Exogenous (HMDB: HMDB0035072)

Food

Food (HMDB: HMDB0035072)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035072)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	118.00 to 122.00 °C. @ 3.00 mm Hg	The Good Scents Company Information System
Water Solubility	35.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.551 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.04	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.4	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	4	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	21.51 Å³	ChemAxon
Number of Rings	1	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]+	144.679	31661259
DarkChem	[M-H]-	140.076	31661259
DeepCCS	[M+H]+	143.707	30932474
DeepCCS	[M-H]-	141.349	30932474
DeepCCS	[M-2H]-	176.485	30932474
DeepCCS	[M+Na]+	151.352	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	139.0	32859911
AllCCS	[M+NH4]+	146.8	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	147.4	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.	5.34 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5474 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2250.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	472.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	281.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	551.9 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	685.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1185.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	407.7 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	1415.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	387.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.2 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	49.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl 2-aminobenzoate	CC(C)COC(=O)C1=CC=CC=C1N	2481.2	Standard polar	33892256
2-Methylpropyl 2-aminobenzoate	CC(C)COC(=O)C1=CC=CC=C1N	1511.8	Standard non polar	33892256
2-Methylpropyl 2-aminobenzoate	CC(C)COC(=O)C1=CC=CC=C1N	1594.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylpropyl 2-aminobenzoate,1TMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N[Si](C)(C)C	1707.1	Semi standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,1TMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N[Si](C)(C)C	1727.5	Standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,2TMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1730.9	Semi standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,2TMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1811.3	Standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1915.1	Semi standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1933.2	Standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,2TBDMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2155.6	Semi standard non polar	33892256
2-Methylpropyl 2-aminobenzoate,2TBDMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2192.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014i-4900000000-25d54d38a0f3ee44d350	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-4900000000-f08f03c20e688b33bece	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014i-4900000000-25d54d38a0f3ee44d350	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methylpropyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-4900000000-f08f03c20e688b33bece	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-32870126daeef08ab0ec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylpropyl 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 - 2-Methylpropyl 2-aminobenzoate 10V, Positive-QTOF	splash10-054o-5900000000-34748e04c1faf29b4d6d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 20V, Positive-QTOF	splash10-0a4i-9500000000-532bb7f7832a99d9c2bb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 40V, Positive-QTOF	splash10-0a4i-9100000000-6f6790fc052bccc560a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 10V, Negative-QTOF	splash10-0006-2900000000-6f8239c636c78cf31d9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 20V, Negative-QTOF	splash10-0006-7900000000-55c0ee79cb29d1d3827a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9200000000-02b6824ab66132d172f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 10V, Positive-QTOF	splash10-00di-0900000000-0c5af538f5d8f5344b05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 20V, Positive-QTOF	splash10-00di-3900000000-4bf1d2732694b35d0521	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 40V, Positive-QTOF	splash10-0006-9200000000-bb1df16aab79a921996b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 10V, Negative-QTOF	splash10-0006-4900000000-49b0c1f1d170ce9b55f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 20V, Negative-QTOF	splash10-0006-8900000000-cd9e472b14a8645ee5cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylpropyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9000000000-61e74956471a6c2dc910	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB013696

KNApSAcK ID

Not Available

Chemspider ID

22923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24515

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008001

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 2-Methylpropyl 2-aminobenzoate (HMDB0035072)

MOL for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

3D MOL for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

3D SDF for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

3D-SDF for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

PDB for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

3D PDB for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

SMILES for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

INCHI for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

Structure for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

3D Structure for HMDB0035072 (2-Methylpropyl 2-aminobenzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra