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Showing NP-Card for 3-benzylpyridine (NP0170327)

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Record Information
Version2.0
Created at2022-09-03 06:28:22 UTC
Updated at2022-09-03 06:28:23 UTC
NP-MRD IDNP0170327
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-benzylpyridine
Description3-BENZYLPYRIDINE belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-benzylpyridine is found in Mentha arvensis. Based on a literature review very few articles have been published on 3-BENZYLPYRIDINE.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0170327 (3-benzylpyridine)


  Mrv1652309032208282D          

 13 14  0  0  0  0            999 V2000
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
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3D MOL for NP0170327 (3-benzylpyridine)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4908    0.3765    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.5990    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.0351    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.5118   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -1.0309   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.2848   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.6181    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.1138    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    1.2032    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    1.5135   -0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    0.8128   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.4711   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.9199   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.7556    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.0047    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -1.8101    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928   -1.0016   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -2.1153   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.4789    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.1471    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    1.8002    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    1.0775   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    0.8882   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.7050   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  1 13  1  0
 13 12  2  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
 12  4  1  0
 11  6  1  0
  5 17  1  0
  5 18  1  0
  3 16  1  0
  2 15  1  0
  1 14  1  0
 13 24  1  0
 12 23  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0170327 (3-benzylpyridine)


  Mrv1652309032208282D          

 13 14  0  0  0  0            999 V2000
    2.1434   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170327

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2

> <INCHI_KEY>
UUCLVSDUMKMBSM-UHFFFAOYSA-N

> <FORMULA>
C12H11N

> <MOLECULAR_WEIGHT>
169.227

> <EXACT_MASS>
169.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81907781841267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzylpyridine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.847367416000001

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.407872894434524

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
53.638300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0170327 (3-benzylpyridine)

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PDB for NP0170327 (3-benzylpyridine)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13                                                       
CONECT   13   12    1                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0170327 (3-benzylpyridine)
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SMILES for NP0170327 (3-benzylpyridine)
C(C1=CC=CC=C1)C1=CC=CN=C1
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INCHI for NP0170327 (3-benzylpyridine)
InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H11N
Average Mass169.2270 Da
Monoisotopic Mass169.08915 Da
IUPAC Name3-benzylpyridine
Traditional Name3-benzylpyridine
CAS Registry NumberNot Available
SMILES
C(C1=CC=CC=C1)C1=CC=CN=C1
InChI Identifier
InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2
InChI KeyUUCLVSDUMKMBSM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mentha arvensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassNot Available
Direct ParentPyridines and derivatives  
Alternative Parents
Substituents
  • Benzenoid
    • 

  • Pyridine
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.64ALOGPS
logP2.85ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)5.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.64 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11615  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12112  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]