Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00994192

Structure

InChI Key OHDSHGBRKMRPHC-UHFFFAOYSA-N
Smiles C=CC1=CC=C(C=C1)CCN(C)C
InChI
InChI=1/C12H17N/c1-4-11-5-7-12(8-6-11)9-10-13(2)3/h4-8H,1,9-10H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N
Molecular Weight 175.14
AlogP 2.43
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 3.24
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 73431-52-4
NORMAN SUSDAT
PubChem 3018437