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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:38:26 UTC

Update Date

2021-09-23 18:38:26 UTC

HMDB ID

HMDB0302550

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hexyl-2-methylpyridine

Description

5-hexyl-2-methylpyridine is a member of the class of compounds known as benzylamines. Benzylamines are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. 5-hexyl-2-methylpyridine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hexyl-2-methylpyridine can be found in sweet orange, which makes 5-hexyl-2-methylpyridine a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302550
     RDKit          3D
5-Hexyl-2-methylpyridine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.2151    2.7146    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    1.7510   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.3170   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0615   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.3126    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.8612    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -3.1831    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.7141    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -5.1493    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.8588    0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -1.5526    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.6729    0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.7241   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    1.4052   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    1.9787    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.5996    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    2.6389   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    2.0750   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.4551   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.0651    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.0731    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    3.6380    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.3431    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    1.8767   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.0284   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3574   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.0707    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.3534   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.6633    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.9609    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.8371    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -5.6995    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -5.2532    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -5.5245    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.0421    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.8242   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.2269    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.9578    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    3.0604    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    3.1239   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    2.0920   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.9920   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  2  0
 20  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv0541 02241221152D          

 20 21  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   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
    4.2868   -4.1250    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302550

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)

> <INCHI_KEY>
DPOXNTYFLHVMNX-UHFFFAOYSA-N

> <FORMULA>
C16H22N4

> <MOLECULAR_WEIGHT>
270.3727

> <EXACT_MASS>
270.184446724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52418977387609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.4482775636666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.973395296333177

> <JCHEM_PKA_STRONGEST_BASIC>
7.914920271673347

> <JCHEM_POLAR_SURFACE_AREA>
49.84

> <JCHEM_REFRACTIVITY>
86.44710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302550
     RDKit          3D
5-Hexyl-2-methylpyridine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.2151    2.7146    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    1.7510   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.3170   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0615   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.3126    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.8612    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -3.1831    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.7141    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -5.1493    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.8588    0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -1.5526    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.6729    0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.7241   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    1.4052   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    1.9787    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.5996    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    2.6389   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    2.0750   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.4551   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.0651    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.0731    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    3.6380    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.3431    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    1.8767   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.0284   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3574   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.0707    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.3534   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.6633    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.9609    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.8371    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -5.6995    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -5.2532    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -5.5245    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.0421    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.8242   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.2269    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.9578    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    3.0604    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    3.1239   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    2.0920   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.9920   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  2  0
 20  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0302550
HETATM    1  C1  UNL     1      -4.215   2.715   0.250  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.660   1.751  -0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.340   0.317  -0.462  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.884   0.061  -0.285  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.657  -1.313   0.031  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.357  -1.861   0.259  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.147  -3.183   0.562  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.107  -3.714   0.782  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.315  -5.149   1.109  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.155  -2.859   0.687  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.968  -1.553   0.389  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.088  -0.673   0.294  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.871   0.724  -0.026  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.187   1.405  -0.061  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.724   1.979   1.062  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.952   2.600   0.972  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.620   2.639  -0.226  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.109   2.075  -1.364  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.876   1.455  -1.259  1.00  0.00           C  
HETATM   20  N4  UNL     1      -0.277  -1.065   0.179  1.00  0.00           N  
HETATM   21  H1  UNL     1      -3.169   3.073   0.118  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.853   3.638   0.141  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.405   2.343   1.269  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.750   1.877  -0.951  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.192   2.028  -1.781  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.733  -0.357  -1.247  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.880   0.071   0.465  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.305   0.353  -1.203  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.467   0.663   0.575  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.490  -1.961   0.100  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.002  -3.837   0.631  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.537  -5.700   0.649  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.186  -5.253   2.208  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.295  -5.525   0.752  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.060  -1.042   0.456  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.378   0.824  -1.024  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.199   1.227   0.697  1.00  0.00           H  
HETATM   38  H18 UNL     1       3.205   1.958   2.029  1.00  0.00           H  
HETATM   39  H19 UNL     1       5.393   3.060   1.854  1.00  0.00           H  
HETATM   40  H20 UNL     1       6.585   3.124  -0.307  1.00  0.00           H  
HETATM   41  H21 UNL     1       5.613   2.092  -2.317  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.433   0.992  -2.146  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30
CONECT    6    7    7   20
CONECT    7    8   31
CONECT    8    9   10   10
CONECT    9   32   33   34
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13   35
CONECT   13   14   36   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
END

HMDB0302550
     RDKit          3D
5-Hexyl-2-methylpyridine
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.2151    2.7146    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    1.7510   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.3170   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.0615   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -1.3126    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.8612    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -3.1831    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.7141    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -5.1493    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -2.8588    0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -1.5526    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -0.6729    0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.7241   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    1.4052   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    1.9787    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    2.5996    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    2.6389   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    2.0750   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.4551   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -1.0651    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.0731    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    3.6380    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.3431    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7500    1.8767   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.0284   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -0.3574   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.0707    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    0.3534   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.6633    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.9609    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -3.8371    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -5.6995    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -5.2532    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -5.5245    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.0421    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.8242   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.2269    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.9578    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    3.0604    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    3.1239   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    2.0920   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.9920   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  2  0
 20  6  1  0
 19 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GNF-PF-1083SID858611	ChEMBL

Chemical Formula

C₁₆H₂₂N₄

Average Molecular Weight

270.3727

Monoisotopic Molecular Weight

270.184446724

IUPAC Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

Traditional Name

N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine

CAS Registry Number

Not Available

SMILES

CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1

InChI Identifier

InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)

InChI Key

DPOXNTYFLHVMNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylamines

Direct Parent

Benzylamines

Alternative Parents

Substituents

Benzylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

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	4.19	ALOGPS
logP	3.45	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	7.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.45 m³·mol⁻¹	ChemAxon
Polarizability	32.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	167.384	32859911
AllCCS	[M+H-H2O]+	163.922	32859911
AllCCS	[M+Na]+	171.517	32859911
AllCCS	[M+NH4]+	170.594	32859911
AllCCS	[M-H]-	170.126	32859911
AllCCS	[M+Na-2H]-	170.337	32859911
AllCCS	[M+HCOO]-	170.689	32859911
DeepCCS	[M+H]+	170.498	30932474
DeepCCS	[M-H]-	168.14	30932474
DeepCCS	[M-2H]-	201.026	30932474
DeepCCS	[M+Na]+	176.591	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hexyl-2-methylpyridine,1TMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C	2361.2	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,1TMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C	2360.3	Standard non polar	33892256
5-Hexyl-2-methylpyridine,1TMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C	3074.9	Standard polar	33892256
5-Hexyl-2-methylpyridine,1TMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1	2399.8	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,1TMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1	2289.1	Standard non polar	33892256
5-Hexyl-2-methylpyridine,1TMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1	3059.2	Standard polar	33892256
5-Hexyl-2-methylpyridine,2TMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	2314.3	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,2TMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	2402.4	Standard non polar	33892256
5-Hexyl-2-methylpyridine,2TMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C	2893.3	Standard polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	2546.3	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	2545.7	Standard non polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C	3197.1	Standard polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1	2604.9	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1	2490.7	Standard non polar	33892256
5-Hexyl-2-methylpyridine,1TBDMS,isomer #2	CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1	3150.7	Standard polar	33892256
5-Hexyl-2-methylpyridine,2TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2699.7	Semi standard non polar	33892256
5-Hexyl-2-methylpyridine,2TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	2778.4	Standard non polar	33892256
5-Hexyl-2-methylpyridine,2TBDMS,isomer #1	CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3094.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Positive-QTOF	splash10-00di-4190000000-9bef8b378b50c657d6c2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Positive-QTOF	splash10-0596-9120000000-1d396a65cb969b580c19	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Positive-QTOF	splash10-052f-9100000000-a950002aeeb04fa7d5ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Negative-QTOF	splash10-016r-1690000000-cddc9b6f30f7a4712e42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Negative-QTOF	splash10-01t9-3960000000-994870e037224b1bf6da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Negative-QTOF	splash10-00di-3900000000-a898b368d9904de01194	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Positive-QTOF	splash10-00di-0090000000-2a746c3f6f03ddbec3af	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Positive-QTOF	splash10-00di-1090000000-5cf763686fa2c4782ab0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Positive-QTOF	splash10-0006-9630000000-55ae9d856542f91ad3e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Negative-QTOF	splash10-014i-0090000000-48ef38a387c1a96d55df	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Negative-QTOF	splash10-014i-2290000000-46d46407316f66498391	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Negative-QTOF	splash10-00dl-5900000000-cbee5f8ae11939b23233	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB005094

KNApSAcK ID

Not Available

Chemspider ID

573834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

659917

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

Not Available

Showing metabocard for 5-Hexyl-2-methylpyridine (HMDB0302550)

MOL for HMDB0302550 (5-Hexyl-2-methylpyridine)

3D MOL for HMDB0302550 (5-Hexyl-2-methylpyridine)

3D SDF for HMDB0302550 (5-Hexyl-2-methylpyridine)

3D-SDF for HMDB0302550 (5-Hexyl-2-methylpyridine)

PDB for HMDB0302550 (5-Hexyl-2-methylpyridine)

3D PDB for HMDB0302550 (5-Hexyl-2-methylpyridine)

SMILES for HMDB0302550 (5-Hexyl-2-methylpyridine)

INCHI for HMDB0302550 (5-Hexyl-2-methylpyridine)

Structure for HMDB0302550 (5-Hexyl-2-methylpyridine)

3D Structure for HMDB0302550 (5-Hexyl-2-methylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra