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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:31 UTC

Update Date

2022-03-07 02:53:07 UTC

HMDB ID

HMDB0031797

Secondary Accession Numbers

HMDB31797

Metabolite Identification

Common Name

2-Isopropylphenyl methylcarbamate

Description

2-Isopropylphenyl methylcarbamate, also known as 2-(1-methylethyl)phenol methylcarbamate or O-cumenyl methylcarbamate, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on 2-Isopropylphenyl methylcarbamate.

Structure

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

HMDB0031797
     RDKit          3D
2-Isopropylphenyl methylcarbamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1695   -1.2981   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -1.0140   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.2777    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8963    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.9388    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.3166   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.3505   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5808   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    2.7526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.7066   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4842   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -0.5850   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.1064   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.1862    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3674   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.7146    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.9747   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.4504    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.2105   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    3.3763   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    3.7153   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.8960   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -1.4201   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.9173   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.7260    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.1470   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.9804    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.6868    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -0.4481    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv1652307282022222D          

 14 14  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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   -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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.8250    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031797

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(O)OC1=CC=CC=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
QBSJMKIUCUGGNG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.761976908270103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-[2-(propan-2-yl)phenoxy]methanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.214799946477062

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185785925285658

> <JCHEM_PKA_STRONGEST_BASIC>
2.6206063561723427

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
55.47630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-isopropylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031797
     RDKit          3D
2-Isopropylphenyl methylcarbamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1695   -1.2981   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -1.0140   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.2777    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8963    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.9388    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.3166   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.3505   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5808   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    2.7526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.7066   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4842   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -0.5850   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.1064   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.1862    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3674   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.7146    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.9747   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.4504    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.2105   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    3.3763   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    3.7153   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.8960   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -1.4201   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.9173   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.7260    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.1470   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.9804    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.6868    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -0.4481    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    7    9   14                                                  
CONECT   11   12   13   14                                                  
CONECT   12    3   11                                                       
CONECT   13   11                                                            
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031797
HETATM    1  C1  UNL     1       4.170  -1.298  -0.407  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.770  -1.014  -0.446  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.923  -1.278   0.490  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.388  -1.896   1.656  1.00  0.00           O  
HETATM    5  O2  UNL     1       0.599  -0.939   0.296  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.237   0.317  -0.137  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.112   1.351  -0.413  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.619   2.581  -0.847  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.738   2.753  -0.995  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.592   1.707  -0.713  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.141   0.484  -0.285  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.084  -0.585  -0.001  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.489  -0.106  -0.282  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.953  -1.186   1.370  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.776  -0.367  -0.590  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.532  -1.715   0.548  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.462  -1.975  -1.264  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.108  -1.450   2.234  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.167   1.210  -0.290  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.324   3.376  -1.057  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.088   3.715  -1.332  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.668   1.896  -0.848  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.867  -1.420  -0.731  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.232  -0.917  -0.090  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.789   0.726   0.384  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.586   0.147  -1.345  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.210  -1.980   1.339  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.940  -1.687   1.588  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.811  -0.448   2.170  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   18
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12
CONECT   12   13   14   23
CONECT   13   24   25   26
CONECT   14   27   28   29
END

HMDB0031797
     RDKit          3D
2-Isopropylphenyl methylcarbamate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.1695   -1.2981   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -1.0140   -0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -1.2777    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -1.8963    1.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.9388    0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.3166   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    1.3505   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    2.5808   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    2.7526   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.7066   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4842   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -0.5850   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -0.1064   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.1862    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.3674   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.7146    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.9747   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.4504    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    1.2105   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    3.3763   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    3.7153   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.8960   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -1.4201   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316   -0.9173   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.7260    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.1470   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.9804    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -1.6868    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -0.4481    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Methylethyl)phenol methylcarbamate	ChEBI
2-(1-Methylethyl)phenyl methylcarbamate	ChEBI
N-Methyl-2-isopropylphenylcarbam	ChEBI
O-Cumenyl methylcarbamate	ChEBI
O-Cumenyl N-methylcarbamate	ChEBI
O-Isopropylphenol methylcarbamate	ChEBI
O-Isopropylphenyl methylcarbamate	ChEBI
O-Isopropylphenyl N-methylcarbamate	ChEBI
2-(1-Methylethyl)phenol methylcarbamic acid	Generator
2-(1-Methylethyl)phenyl methylcarbamic acid	Generator
O-Cumenyl methylcarbamic acid	Generator
O-Cumenyl N-methylcarbamic acid	Generator
O-Isopropylphenol methylcarbamic acid	Generator
O-Isopropylphenyl methylcarbamic acid	Generator
O-Isopropylphenyl N-methylcarbamic acid	Generator
2-Isopropylphenyl methylcarbamic acid	Generator
2-(1-Methylethyl)phenyl methylcarbamate, 9ci	HMDB
2-(Propan-2-yl)phenyl methylcarbamate	HMDB
2-Isopropylphenyl N-methylcarbamate	HMDB
Carbamic acid, methyl-, 2-(1-methylethyl)phenyl ester	HMDB
Carbamic acid, methyl-, O-cumenyl ester	HMDB
Carbamic acid, methyl-, O-isopropylphenyl ester	HMDB
Cumenyl N-methylcarbamate	HMDB
Etrofolan	HMDB
Etrolan	HMDB
Hytox	HMDB
Isoprocarb, bsi, iso	HMDB
Isopropyl phenylmethyl carbamate	HMDB
Isopropylphenol methylcarbamate	HMDB
Methylcarbamic acid, O-cumenyl ester	HMDB
MIPC, jmaf	HMDB
Mipcin	HMDB
Mipsin	HMDB
Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate)	HMDB
Phenol, 2-(1-methylethyl)-, methylcarbamate	HMDB
Phenyl-2-(1-methylethyl)methylcarbamate	HMDB
MIPC	HMDB
2-Isopropylphenyl methylcarbamate	ChEBI

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

IUPAC Name

N-methyl-1-[2-(propan-2-yl)phenoxy]methanimidic acid

Traditional Name

1-2-isopropylphenoxy-N-methylmethanimidic acid

CAS Registry Number

2631-40-5

SMILES

CN=C(O)OC1=CC=CC=C1C(C)C

InChI Identifier

InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

InChI Key

QBSJMKIUCUGGNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Phenoxy compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carbamate ester (CHEBI:38505 )
Carbamate insecticides (C18418 )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Vascular disorder

Hypertension (HMDB: HMDB0031797)
Hypotension (HMDB: HMDB0031797)

Nervous system disorder

Headache (HMDB: HMDB0031797)
Tremor (HMDB: HMDB0031797)

Central nervous system disorder

Psychiatric disorder

Depression (HMDB: HMDB0031797)
Anxiety (HMDB: HMDB0031797)

Peripheral nervous system disorder

Sympathetic nervous system disorder

Visual system disorder

Blurred vision (HMDB: HMDB0031797)

Digestive system disorder

Gastrointestinal disorder

Disposition

Biological location

Cellular substructure

Route of exposure

Parenteral

Dermal (HMDB: HMDB0031797)
Inhalation (HMDB: HMDB0031797)

Enteral

Ingestion (HMDB: HMDB0031797)

Source

Endogenous

Endogenous (HMDB: HMDB0031797)

Exogenous

Food

Food (HMDB: HMDB0031797)

Synthetic

Synthetic (HMDB: HMDB0031797)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88 - 93 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.4 mg/mL at 25 °C	Not Available
LogP	2.31	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	2.93	ALOGPS
logP	3.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.48 m³·mol⁻¹	ChemAxon
Polarizability	20.76 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]+	144.272	31661259
DarkChem	[M-H]-	141.478	31661259
DeepCCS	[M+H]+	147.822	30932474
DeepCCS	[M-H]-	145.464	30932474
DeepCCS	[M-2H]-	180.25	30932474
DeepCCS	[M+Na]+	154.849	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Isopropylphenyl methylcarbamate	CN=C(O)OC1=CC=CC=C1C(C)C	2212.6	Standard polar	33892256
2-Isopropylphenyl methylcarbamate	CN=C(O)OC1=CC=CC=C1C(C)C	1538.0	Standard non polar	33892256
2-Isopropylphenyl methylcarbamate	CN=C(O)OC1=CC=CC=C1C(C)C	1527.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Isopropylphenyl methylcarbamate,1TMS,isomer #1	CN=C(OC1=CC=CC=C1C(C)C)O[Si](C)(C)C	1502.5	Semi standard non polar	33892256
2-Isopropylphenyl methylcarbamate,1TBDMS,isomer #1	CN=C(OC1=CC=CC=C1C(C)C)O[Si](C)(C)C(C)(C)C	1718.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-EI-Q (Non-derivatized)	splash10-00di-4900000000-1dacd913ecac09438433	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-EI-Q (Non-derivatized)	splash10-00di-4900000000-1dacd913ecac09438433	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-3900000000-1b743530c1e2545eb506	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-MS (1 TMS) - 70eV, Positive	splash10-0079-8930000000-f72687d627daa716f2fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Isopropylphenyl methylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-4900000000-9d53647b287b561a19d7	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate NA , positive-QTOF	splash10-052b-9400000000-17fce78c935b944f08f4	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate NA , positive-QTOF	splash10-0002-9100000000-597b2a5817b85775d3e9	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate NA , positive-QTOF	splash10-0002-9100000000-eab4986a83d98c33ead7	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 90V, Positive-QTOF	splash10-0ue9-0900000000-021b334ef8e4ef37d2fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 75V, Positive-QTOF	splash10-0ue9-0900000000-5f18160355a18f5d267b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 15V, Positive-QTOF	splash10-0006-0900000000-5e797859ecbc9b748477	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 30V, Positive-QTOF	splash10-0006-0900000000-612d8c623f2183411bd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 60V, Positive-QTOF	splash10-0udi-0900000000-7a576ce9448f4635c6ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 45V, Positive-QTOF	splash10-0gdl-0900000000-67076bb8a32722c1581c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 10V, Positive-QTOF	splash10-000l-3900000000-65ea5f7b4ef11453200c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 20V, Positive-QTOF	splash10-00kr-6900000000-c16ed3ee74bfb27c0182	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 40V, Positive-QTOF	splash10-0aor-9500000000-f1f3811fd03d582003dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 10V, Negative-QTOF	splash10-0a4l-7900000000-fee3dec29006039bef23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 20V, Negative-QTOF	splash10-0a4r-7900000000-c9e2381d19e62749fc8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 40V, Negative-QTOF	splash10-0a4r-9600000000-aa03c1810b479c1c91f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 10V, Negative-QTOF	splash10-000i-1900000000-dfe56706d16703c128d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 20V, Negative-QTOF	splash10-052r-5900000000-f56efb0e3f7a1e168d15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 40V, Negative-QTOF	splash10-014i-5900000000-98adcbaf2ca7f74b59c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 10V, Positive-QTOF	splash10-0002-9800000000-5264f45780c84b4cab4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 20V, Positive-QTOF	splash10-05tr-2900000000-5d1a93ddca47bb028dc7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylphenyl methylcarbamate 40V, Positive-QTOF	splash10-01b9-9500000000-bb7ff30be5ecb234d585	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008470

KNApSAcK ID

Not Available

Chemspider ID

16564

KEGG Compound ID

C18418

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17517

PDB ID

Not Available

ChEBI ID

38505

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 2-Isopropylphenyl methylcarbamate (HMDB0031797)

MOL for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

3D MOL for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

3D SDF for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

3D-SDF for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

PDB for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

3D PDB for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

SMILES for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

INCHI for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

Structure for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

3D Structure for HMDB0031797 (2-Isopropylphenyl methylcarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra