Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YWG1RHJ002
EPA CompTox DTXSID8062024

Structure

InChI Key ODQSBWZDOSNPAH-UHFFFAOYSA-N
Smiles CCOc1cc(ccc1)N(CC)CC
InChI
InChI=1S/C12H19NO/c1-4-13(5-2)11-8-7-9-12(10-11)14-6-3/h7-10H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O1
Molecular Weight 193.15
AlogP 2.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 12.47
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1864-92-2
NORMAN SUSDAT
FDA SRS YWG1RHJ002
PubChem 74625
ChemSpider 67199.0