Showing Compound Card for allylquinoline (CDB005613)

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Record Information
Version1.0
Created at2020-04-27 16:38:09 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005613
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameallylquinoline
Description2-(2-Propenyl)-quinoline, also known as allylquinoline, belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyridine ring to form benzo[b]azabenzene. 2-(2-Propenyl)-quinoline is a strongly basic compound. 2-(2-Propenyl)-quinoline is one of several structural isomers of allylquinoline which is substituted by one allyl group at different positions. 2-(2-Propenyl)-quinoline is a constituent of marijuana smoke ( Ref:DOI ). 2-(2-propenyl)-quinoline is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H11N
Average Molecular Weight169.23
Monoisotopic Molecular Weight169.0891
IUPAC Name2-(prop-2-en-1-yl)quinoline
Traditional Name2-(prop-2-en-1-yl)quinoline
CAS Registry NumberNot Available
SMILES
C=CCC1=NC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C12H11N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h2-4,6-9H,1,5H2
InChI KeyNUGZWESJXYMAEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.56ALOGPS
logP3.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.84 m³·mol⁻¹ChemAxon
Polarizability19.27 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 ID10569507
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14398661
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available