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Showing metabocard for Isopentylideneisopentylamine (HMDB0032350)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:19 UTC
Update Date2023-02-21 17:21:57 UTC
HMDB IDHMDB0032350
Secondary Accession Numbers
  • HMDB32350
Metabolite Identification
Common NameIsopentylideneisopentylamine
DescriptionIsopentylideneisopentylamine belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group. Based on a literature review very few articles have been published on Isopentylideneisopentylamine.
Structure
Data?1677000117
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032350 (Isopentylideneisopentylamine)

  Mrv0541 05061306282D          

 11 10  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032350 (Isopentylideneisopentylamine)

HMDB0032350
     RDKit          3D
Isopentylideneisopentylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.4983   -1.7551   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.6823    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    0.6775   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -0.7337    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.5625    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.5427    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.7660   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0425    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3674   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.8655   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -0.3736    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -2.6287   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.1536   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.3851   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.8667    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.8412   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    0.8818   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    1.4605    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.6802    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.0881    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.4038    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.8666   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.5314   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.3735    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.0396    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.0835   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    2.2231    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    2.1664   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.3099   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.2971   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.7566    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.2307    0.2564 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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3D SDF for HMDB0032350 (Isopentylideneisopentylamine)

  Mrv0541 05061306282D          

 11 10  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032350

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC\N=C\CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7+

> <INCHI_KEY>
WYNULUURQZBBSK-YRNVUSSQSA-N

> <FORMULA>
C10H21N

> <MOLECULAR_WEIGHT>
155.2804

> <EXACT_MASS>
155.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.84336499519377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(3-methylbutyl)(3-methylbutylidene)amine

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
2.8974173316666665

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.947989138963118

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
50.87080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-(3-methylbutyl)(3-methylbutylidene)amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032350 (Isopentylideneisopentylamine)

HMDB0032350
     RDKit          3D
Isopentylideneisopentylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.4983   -1.7551   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.6823    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733    0.6775   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -0.7337    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.5625    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    0.5427    0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.7660   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.0425    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3674   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.8655   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -0.3736    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -2.6287   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.1536   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.3851   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -0.8667    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    0.8412   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    0.8818   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    1.4605    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.6802    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.0881    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.4038    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.8666   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.5314   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.3735    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.0396    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.0835   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    2.2231    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    2.1664   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    2.3099   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987   -1.2971   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.7566    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2821    0.2307    0.2564 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0032350 (Isopentylideneisopentylamine)

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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    4    6                                                  
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032350 (Isopentylideneisopentylamine)

COMPND    HMDB0032350
HETATM    1  C1  UNL     1       3.498  -1.755  -0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.558  -0.682   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.673   0.678  -0.259  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.374  -0.734   1.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.087  -0.562   0.571  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.459   0.543   0.526  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.768   0.766  -0.152  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.933   0.043   0.479  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.177   0.367  -0.344  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.354   1.866  -0.289  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.371  -0.374   0.208  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.166  -2.629  -0.430  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.501  -2.154  -0.875  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.904  -1.385  -1.665  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.465  -0.867   0.972  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.010   0.841  -1.128  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.728   0.882  -0.593  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.448   1.461   0.492  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.394  -1.680   1.893  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.464   0.088   2.041  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.644  -1.404   0.045  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.985   1.867  -0.064  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.746   0.531  -1.228  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.088   0.373   1.526  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.827  -1.040   0.489  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.062   0.084  -1.390  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.956   2.223   0.677  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.409   2.166  -0.451  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.694   2.310  -1.084  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.599  -1.297  -0.400  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.123  -0.757   1.220  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.282   0.231   0.256  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28   29
CONECT   11   30   31   32
END
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SMILES for HMDB0032350 (Isopentylideneisopentylamine)

CC(C)CC\N=C\CC(C)C
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INCHI for HMDB0032350 (Isopentylideneisopentylamine)

InChI=1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methyl-N-(3'-methylbutylidene)butanamineHMDB
3-Methyl-N-(3-methylbutylidene)-1-butanamineHMDB
3-Methyl-N-(3-methylbutylidene)-butanamineHMDB
3-Methyl-N-[(e)-3-methylbutylidene]-1-butanamineHMDB
Butanamine, 3-methyl-N-(3-methylbutylidene)HMDB
N-(3-Methylbutylidene)-3-methyl-1-butylamineHMDB
Chemical FormulaC10H21N
Average Molecular Weight155.2804
Monoisotopic Molecular Weight155.167399677
IUPAC Name(E)-(3-methylbutyl)(3-methylbutylidene)amine
Traditional Name(E)-(3-methylbutyl)(3-methylbutylidene)amine
CAS Registry Number35448-31-8
SMILES
CC(C)CC\N=C\CC(C)C
InChI Identifier
InChI=1S/C10H21N/c1-9(2)5-7-11-8-6-10(3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7+
InChI KeyWYNULUURQZBBSK-YRNVUSSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as shiff bases. These are aldimines where the nitrogen atom of the aldimine group is linked to an alkyl or aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassImines
Direct ParentShiff bases
Alternative Parents
Substituents
  • Shiff base
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point145.00 to 148.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility42.96 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.662 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009647
KNApSAcK IDNot Available
Chemspider ID106177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1546661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .