Showing Compound Card for 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine (CDB006372)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2021-01-13 17:43:18 UTC
Updated at2021-01-13 17:43:19 UTC
CannabisDB IDCDB006372
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-[(5-Methyl-2-furanyl)methyl]pyrrolidine
Description1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, also known as 1-(5-methylfurfuryl)pyrrolidine or 5-methyl-2-(N-pyrrolidinomethyl)furan, 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-[(5-Methyl-2-furanyl)methyl]pyrrolidine is a very strong basic compound (based on its pKa). Outside of the human body, 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine has been detected, but not quantified in, mollusks. This could make 1-[(5-methyl-2-furanyl)methyl]pyrrolidine a potential biomarker for the consumption of these foods. 1-(5-methylfurfuryl)pyrrolidine is formed during the combustion of cannabis and it can be found in cannabis smoke.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5-Methylfurfuryl)pyrrolidineHMDB
5-Methyl-2-(N-pyrrolidinomethyl)furanHMDB
Chemical FormulaC10H15NO
Average Molecular Weight165.2322
Monoisotopic Molecular Weight165.115364107
IUPAC Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
Traditional Name1-[(5-methylfuran-2-yl)methyl]pyrrolidine
CAS Registry NumberNot Available
SMILES
CC1=CC=C(CN2CCCC2)O1
InChI Identifier
InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3
InChI KeyIETSEKPJTAMXGM-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
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
logP1.98ALOGPS
logP1.58ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area16.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.68 m³·mol⁻¹ChemAxon
Polarizability19.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9300000000-844b9771b849eda00056Spectrum
Predicted GC-MS1-[(5-Methyl-2-furanyl)methyl]pyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-46200a0e83101c7f677b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-6900000000-4f7c9eeaaade4ae1a3412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zna-9000000000-1530879faf528d8b593a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a19b3b4c936dc54f66a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-8900000000-e9b4330f2758fd8c36692017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9100000000-a9c125a0bb8ffb38b2c62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-58a1ad83de666f1c9bb72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kd-6900000000-cada7744404b8ca249f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-4ae2ba2bc94f1d9bd04b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-9400000000-2c14460217bf5801c1762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9400000000-ac003b3112f5e0715e1a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff9-9300000000-21efd88d255fed0acf4b2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040049
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019736
KNApSAcK IDNot Available
Chemspider ID461073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529066
PDB IDNot Available
ChEBI ID173458
References
General ReferencesNot Available