Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UKI9MLD5OI
EPA CompTox DTXSID50860611

Structure

InChI Key NTJQREUGJKIARY-UHFFFAOYSA-N
Smiles COc1cc(CC(C)N)c(OC)cc1C
InChI
InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O2
Molecular Weight 209.14
AlogP 1.9
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 15588-95-1
NORMAN SUSDAT
FDA SRS UKI9MLD5OI
PubChem 85875
ChemSpider 77462.0