Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30976926

Structure

InChI Key YOUNXJAJHCCMNK-UHFFFAOYSA-N
Smiles O(C1=CC=C(C=C1OCC)CCN)CC
InChI
InChI=1/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19NO2
Molecular Weight 209.14
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 44.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 61381-04-2
NORMAN SUSDAT
PubChem 840694