Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 577JW2U7GH
EPA CompTox DTXSID50145551

Structure

InChI Key XPKFLEVLLPKCIW-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(cc1)N(CC)CC
InChI
InChI=1S/C13H19NO2/c1-4-14(5-2)12-9-7-11(8-10-12)13(15)16-6-3/h7-10H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O2
Molecular Weight 221.14
AlogP 2.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 10287-54-4
NORMAN SUSDAT
FDA SRS 577JW2U7GH
PubChem 82517
ChemSpider 71793.0