Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M2P9P6W3VB
EPA CompTox DTXSID10174928

Structure

InChI Key DYCPESWJKDONHC-UHFFFAOYSA-N
Smiles CCCCCCCc1ncccc1
InChI
InChI=1S/C12H19N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,10-11H,2-6,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1
Molecular Weight 177.15
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.89
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 20815-27-4
NORMAN SUSDAT
FDA SRS M2P9P6W3VB
PubChem 72919
ChemSpider 65751.0