Keyword(s): Human Metabolites
Molecule Category Free-form
UNII B1Q6HX2F69
EPA CompTox DTXSID60219777

Structure

InChI Key XCENPWBBAXQVCG-UHFFFAOYSA-N
Smiles O=CC1(CCNCC1)c1ccccc1
InChI
InChI=1S/C12H15NO/c14-10-12(6-8-13-9-7-12)11-4-2-1-3-5-11/h1-5,10,13H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O1
Molecular Weight 189.12
AlogP 1.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.1
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6952-94-9
NORMAN SUSDAT
FDA SRS B1Q6HX2F69
PubChem 81397
ChemSpider 73445.0