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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:55 UTC
Update Date2019-01-11 19:39:58 UTC
HMDB IDHMDB0030285
Secondary Accession Numbers
  • HMDB30285
Metabolite Identification
Common Name(S)-2-Propylpiperidine
Description(S)-2-Propylpiperidine is found in black elderberry. (S)-2-Propylpiperidine is an alkaloid of Amorphophalus rivieri (devil's tongue
Structure
Data?1547235598
Synonyms
ValueSource
2-Propyl-piperidineChEMBL
(+)-ConiineHMDB
(2S)-2-PropylpiperidineHMDB
(S)-(+)-ConIIneHMDB
(S)-beta-PropylpiperidineHMDB
2-PropylpiperidineHMDB
alpha-ConineHMDB
CicutinHMDB
CicutineHMDB
ConIInHMDB
ConIIneHMDB
ConineHMDB
D-ConicineHMDB
ConicineMeSH
Coniine hydrochloride, (+-)-isomerMeSH
Coniine hydrochloride, (S)-isomerMeSH
Coniine, (+-)-isomerMeSH
KoniinMeSH
Coniine hydrobromide, (S)-isomerMeSH
Coniine, (S)-isomerMeSH
Chemical FormulaC8H17N
Average Molecular Weight127.2273
Monoisotopic Molecular Weight127.136099549
IUPAC Name2-propylpiperidine
Traditional Name2-propylpiperidine
CAS Registry Number458-88-8
SMILES
CCCC1CCCCN1
InChI Identifier
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
InChI KeyNDNUANOUGZGEPO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Piperidine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility18 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
logP2.5ALOGPS
logP2.04ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability16.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-c26fabc7134213b4833aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-8446fd3207355a337a79JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9800000000-4ec3dcb07ee2c3102a84JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-51d3e3bf36a0d7a91cf8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-8c4d68826ec0a10d837dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-ab329affc6cbd47d80bcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9100000000-3baf1c48d9896e0ddb4cJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002120
KNApSAcK IDC00002031
Chemspider ID9591
KEGG Compound IDC06523
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9985
PDB IDNot Available
ChEBI ID127791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .