Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DPS1JI878J
EPA CompTox DTXSID30174849

Structure

InChI Key PZJOKFZGPTVNBF-UHFFFAOYSA-N
Smiles CCCC1=CC(=C(C=C1OC)CCN)OC
InChI
InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N1O2
Molecular Weight 223.16
AlogP 2.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 44.48
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 207740-22-5
NORMAN SUSDAT
FDA SRS DPS1JI878J
PubChem 44350080
ChemSpider 21106226.0