Showing Compound Card for N-Furfurylpyrrolidine (CDB005447)

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Record Information
Version1.0
Created at2020-04-27 16:21:30 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005447
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Furfurylpyrrolidine
DescriptionN-Furfurylpyrrolidine or 1-furfurylpyrrolidine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 1-Furfurylpyrrolidine is a weakly basic compound. 1-Furfurylpyrrolidine has been detected in mollusks and is a constituent of the aroma of dried, roasted squid. N-Furfurylpyrrolidine is also a constituent of marijuana and tobacco smoke ( Ref:DOI ). N-Furfurylpyrrolidine is formed during the combustion of cannabis. 
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H13NO
Average Molecular Weight151.21
Monoisotopic Molecular Weight151.0997
IUPAC Name1-[(furan-2-yl)methyl]pyrrolidine
Traditional Name1-(furan-2-ylmethyl)pyrrolidine
CAS Registry Number61893-12-7
SMILES
C(N1CCCC1)C1=CC=CO1
InChI Identifier
InChI=1S/C9H13NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h3-4,7H,1-2,5-6,8H2
InChI KeyOTCUCAGXTNHLEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Furan
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP1.72ALOGPS
logP1.38ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)8.57ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.53 m³·mol⁻¹ChemAxon
Polarizability17.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Furfurylpyrrolidine , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9200000000-61ae8aa4c93d23c234f5Spectrum
Predicted GC-MSN-Furfurylpyrrolidine , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-4b2f0573df2244810e7d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul0-4900000000-d48429240e706aaa2a9a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9000000000-8ba444ac5058365d07c82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-566f1ad8b670986948722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-3db7c229b02068be8f8a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9300000000-4d7b1285484959e794222017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1c71ef4ed8c1b09fb8632021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-6900000000-eb0277155f2ce5c47cd92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-6900000000-41eb2d30a4a6b064d4362021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9400000000-edd32f466c5968a0a8cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9200000000-5710c22960eee04c7b7f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9100000000-6c64f5e137711e7aa60a2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040037
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019723
KNApSAcK IDNot Available
Chemspider ID2997680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3768984
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available