Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JG9EN3982V
EPA CompTox DTXSID0069129

Structure

InChI Key QCQGUVVRXARGPG-UHFFFAOYSA-N
Smiles CCN(CCOC)c1cc(C)ccc1
InChI
InChI=1S/C12H19NO/c1-4-13(8-9-14-3)12-7-5-6-11(2)10-12/h5-7,10H,4,8-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O1
Molecular Weight 193.15
AlogP 2.47
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 56773-61-6
NORMAN SUSDAT
FDA SRS JG9EN3982V
PubChem 92532
ChemSpider 83539.0