Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80914070

Structure

InChI Key AMTKJHWIWZRTEY-UHFFFAOYSA-N
Smiles O=C(OC1CN(CC=2C=CC=CC2)CCC1)C(=C)C
InChI
InChI=1/C16H21NO2/c1-13(2)16(18)19-15-9-6-10-17(12-15)11-14-7-4-3-5-8-14/h3-5,7-8,15H,1,6,9-12H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21NO2
Molecular Weight 259.16
AlogP 2.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 29.54
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 97171-80-7
NORMAN SUSDAT
PubChem 16206174