Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6FBA3WFB83
EPA CompTox DTXSID40160859

Structure

InChI Key PJOMZRGTNZQMMB-UHFFFAOYSA-N
Smiles CCCCc1cc(CCCC)cnc1
InChI
InChI=1S/C13H21N/c1-3-5-7-12-9-13(8-6-4-2)11-14-10-12/h9-11H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N1
Molecular Weight 191.17
AlogP 3.77
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.89
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 139-83-3
NORMAN SUSDAT
FDA SRS 6FBA3WFB83
PubChem 67319
ChemSpider 60650.0