Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60213290

Structure

InChI Key FCLMXEAPEVBCKQ-UHFFFAOYSA-N
Smiles OC1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI
InChI=1S/C18H21NO/c20-18(17-9-5-2-6-10-17)11-13-19(14-12-18)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N1O1
Molecular Weight 267.16
AlogP 3.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.47
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 63843-83-4
NORMAN SUSDAT
PubChem 97333
ChemSpider 87853.0