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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:00 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254785

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminomethyl-4-t-butyl-6-iodophenol

Description

2-Aminomethyl-4-t-butyl-6-iodophenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-Aminomethyl-4-t-butyl-6-iodophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminomethyl-4-t-butyl-6-iodophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminomethyl-4-t-butyl-6-iodophenol 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

HMDB0254785
     RDKit          3D
2-Aminomethyl-4-t-butyl-6-iodophenol
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3821   -1.3275    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.1014   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.3259   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.0967    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.2719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5967   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.9152   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    3.9707   -0.1817 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.9442    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.2691    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.3766    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.4141    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.0761    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.7065    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.3941    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.3853    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2705    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0886   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -0.7158   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.6422   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.8339   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.5384    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.7631    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.4005   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    2.2044    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.3844    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -1.5161   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.9694    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.6627    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.7319    0.2551 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv1652309112116142D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.8875    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
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    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    0.8250    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
    0.0000    0.0000    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   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254785

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(CN)=C(O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16INO/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8/h4-5,14H,6,13H2,1-3H3

> <INCHI_KEY>
SSEAPVMQZPKNQZ-UHFFFAOYSA-N

> <FORMULA>
C11H16INO

> <MOLECULAR_WEIGHT>
305.159

> <EXACT_MASS>
305.02766

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.463227323323302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(aminomethyl)-4-tert-butyl-6-iodophenol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.333811623126689

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.446832777581954

> <JCHEM_PKA_STRONGEST_BASIC>
10.099992908936231

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
68.5407

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-4-tert-butyl-6-iodophenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254785
     RDKit          3D
2-Aminomethyl-4-t-butyl-6-iodophenol
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3821   -1.3275    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.1014   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.3259   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.0967    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.2719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5967   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.9152   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    3.9707   -0.1817 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.9442    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.2691    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.3766    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.4141    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.0761    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.7065    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.3941    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.3853    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2705    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0886   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -0.7158   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.6422   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.8339   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.5384    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.7631    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.4005   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    2.2044    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.3844    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -1.5161   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.9694    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.6627    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.7319    0.2551 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 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   5.390   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      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0254785
HETATM    1  C1  UNL     1      -2.382  -1.327   0.685  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.021  -0.101  -0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.275  -0.326  -1.582  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.882   1.097   0.290  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.590   0.272   0.000  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.232   1.597  -0.123  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.107   1.915  -0.080  1.00  0.00           C  
HETATM    8  I1  UNL     1       1.656   3.971  -0.182  1.00  0.00           I  
HETATM    9  C8  UNL     1       2.095   0.944   0.082  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.443   1.269   0.114  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.724  -0.377   0.208  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.782  -1.414   0.301  1.00  0.00           C  
HETATM   13  N1  UNL     1       3.726  -1.076   1.369  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.395  -0.707   0.169  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.867  -1.394   1.638  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.474  -1.385   0.829  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.127  -2.271   0.118  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.084  -1.089  -1.726  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.329  -0.716  -2.051  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.484   0.642  -2.068  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.857   1.834  -0.540  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.512   1.538   1.215  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.946   0.763   0.348  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.926   2.401  -0.260  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.801   2.204   0.012  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.265  -2.384   0.593  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.316  -1.516  -0.653  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.980  -1.969   1.854  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.623  -0.663   0.960  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.076  -1.732   0.255  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    5
CONECT    3   18   19   20
CONECT    4   21   22   23
CONECT    5    6    6   14
CONECT    6    7   24
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   14   14
CONECT   12   13   26   27
CONECT   13   28   29
CONECT   14   30
END

HMDB0254785
     RDKit          3D
2-Aminomethyl-4-t-butyl-6-iodophenol
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.3821   -1.3275    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.1014   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.3259   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    1.0967    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.2719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317    1.5967   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.9152   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    3.9707   -0.1817 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.9442    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.2691    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241   -0.3766    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -1.4141    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.0761    1.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.7065    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -1.3941    1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.3853    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -2.2705    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.0886   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294   -0.7158   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.6422   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.8339   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.5384    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    0.7631    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.4005   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    2.2044    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.3844    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -1.5161   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.9694    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -0.6627    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.7319    0.2551 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aminomethyl-4-butyl-6-iodophenyl	MeSH
2-Aminomethyl-4-t-butyl-6-iodophenol hydrochloride	MeSH

Chemical Formula

C₁₁H₁₆INO

Average Molecular Weight

305.159

Monoisotopic Molecular Weight

305.02766

IUPAC Name

2-(aminomethyl)-4-tert-butyl-6-iodophenol

Traditional Name

2-(aminomethyl)-4-tert-butyl-6-iodophenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(CN)=C(O)C(I)=C1

InChI Identifier

InChI=1S/C11H16INO/c1-11(2,3)8-4-7(6-13)10(14)9(12)5-8/h4-5,14H,6,13H2,1-3H3

InChI Key

SSEAPVMQZPKNQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Benzylamine
2-halophenol
2-iodophenol
Phenylmethylamine
Halobenzene
Iodobenzene
Phenol
Aralkylamine
Aryl halide
Aryl iodide
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
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
logP	3.26	ALOGPS
logP	2.33	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.54 m³·mol⁻¹	ChemAxon
Polarizability	26.46 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
DeepCCS	[M+H]+	158.939	30932474
DeepCCS	[M-H]-	156.581	30932474
DeepCCS	[M-2H]-	190.084	30932474
DeepCCS	[M+Na]+	165.032	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	156.8	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminomethyl-4-t-butyl-6-iodophenol	CC(C)(C)C1=CC(CN)=C(O)C(I)=C1	2430.3	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol	CC(C)(C)C1=CC(CN)=C(O)C(I)=C1	1942.5	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol	CC(C)(C)C1=CC(CN)=C(O)C(I)=C1	1915.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1	2080.4	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1	1999.1	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN[Si](C)(C)C)=C1	1857.2	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	2150.8	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	2177.0	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	1974.6	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	2223.8	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	2184.8	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C)C(CN([Si](C)(C)C)[Si](C)(C)C)=C1	1890.8	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1	2519.2	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1	2487.0	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN[Si](C)(C)C(C)(C)C)=C1	2156.8	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2548.0	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2578.1	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,2TBDMS,isomer #2	CC(C)(C)C1=CC(I)=C(O)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2214.0	Standard polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2866.4	Semi standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2798.8	Standard non polar	33892256
2-Aminomethyl-4-t-butyl-6-iodophenol,3TBDMS,isomer #1	CC(C)(C)C1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2276.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2191000000-49b2403a9b2c983a621b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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-Aminomethyl-4-t-butyl-6-iodophenol 10V, Positive-QTOF	splash10-0a4i-0039000000-431b70fd0009d8689c0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol 20V, Positive-QTOF	splash10-0a5i-0094000000-1de4f69659bc0b8e9116	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol 40V, Positive-QTOF	splash10-0a4i-9440000000-fe7d0751a1427085505a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol 10V, Negative-QTOF	splash10-0udi-0009000000-37146ac9c6e67d99c8f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol 20V, Negative-QTOF	splash10-0f79-0295000000-12e0bab023ea60b3caf9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminomethyl-4-t-butyl-6-iodophenol 40V, Negative-QTOF	splash10-004i-0910000000-f0f102e96be57d55de4b	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

106552

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119286

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-Aminomethyl-4-t-butyl-6-iodophenol (HMDB0254785)

MOL for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

3D MOL for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

3D SDF for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

3D-SDF for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

PDB for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

3D PDB for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

SMILES for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

INCHI for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

Structure for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

3D Structure for HMDB0254785 (2-Aminomethyl-4-t-butyl-6-iodophenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra