Showing Compound Card for N-Propylnornicotined (CDB005657)

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Record Information
Version1.0
Created at2020-04-27 16:42:39 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005657
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Propylnornicotined
DescriptionN'-propylnornicotine or 3-(1-Propyl-2-pyrrolidinyl)pyridine is a propylated derivative of nornicotine. It belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N'-propylnornicotine is also classified as an alkyl-nornicotine and one of several alkyl derivatives of nornicotine wherein the propyl group is substituted at different positions of the pyridine and pyrrolidine rings. Nornicotine is an alkaloid found in various plants such as Nicotiana and tobacco. N'-propylnornicotine is a constituent of tobacco smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N'-propylnornicotine, (+-)-isomerMeSH
N'-propylnornicotine, (S)-isomerMeSH
Chemical FormulaC12H18N2
Average Molecular Weight190.29
Monoisotopic Molecular Weight190.147
IUPAC Name3-(1-propylpyrrolidin-2-yl)pyridine
Traditional Name3-(1-propylpyrrolidin-2-yl)pyridine
CAS Registry Number91907-45-8
SMILES
CCCN1CCCC1C1=CN=CC=C1
InChI Identifier
InChI=1S/C12H18N2/c1-2-8-14-9-4-6-12(14)11-5-3-7-13-10-11/h3,5,7,10,12H,2,4,6,8-9H2,1H3
InChI KeyISVARSJFNQPNRD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • Aralkylamine
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not 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
logP1.93ALOGPS
logP2.04ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.93 m³·mol⁻¹ChemAxon
Polarizability22.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110855
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124474
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available