Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PJE3NR8CPC
EPA CompTox DTXSID60224785

Structure

InChI Key OOYKEEROCQGXPH-UHFFFAOYSA-N
Smiles CCN(CC)CCOc1ccccc1
InChI
InChI=1S/C12H19NO/c1-3-13(4-2)10-11-14-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O1
Molecular Weight 193.15
AlogP 2.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74-40-8
NORMAN SUSDAT
FDA SRS PJE3NR8CPC
PubChem 66150
ChemSpider 59537.0