Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071347

Structure

InChI Key BYYMMAFVCCUWRF-UHFFFAOYSA-N
Smiles CCC/C=C(CC)/CNc1ccccc1
InChI
InChI=1S/C14H21N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h6-11,15H,3-5,12H2,1-2H3/b13-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1
Molecular Weight 203.17
AlogP 4.24
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 12.03
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68258-67-3
NORMAN SUSDAT
PubChem 109934
ChemSpider 4942066.0