Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70190260

Structure

InChI Key KLBWPFBQXLDVGG-UHFFFAOYSA-N
Smiles CN1CCC(=Nc2ccccc2)CC1
InChI
InChI=1S/C12H16N2/c1-14-9-7-12(8-10-14)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2
Molecular Weight 188.13
AlogP 2.48
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 15.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36796-46-0
NORMAN SUSDAT
PubChem 3015866
ChemSpider 2283917.0