Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90950126

Structure

InChI Key BIOCRZSYHQYVSG-UHFFFAOYSA-N
Smiles C=CC1=CC=C(C=C1)CCN(CC)CC
InChI
InChI=1/C14H21N/c1-4-13-7-9-14(10-8-13)11-12-15(5-2)6-3/h4,7-10H,1,5-6,11-12H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N
Molecular Weight 203.17
AlogP 3.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 3.24
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 27447-36-5
NORMAN SUSDAT
PubChem 3015378