Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z4849LRB9K
EPA CompTox DTXSID50181479

Structure

InChI Key ZBQJTCFWWZXZBG-UHFFFAOYSA-N
Smiles O=CC1(CCN(Cc2ccccc2)CC1)c1ccccc1
InChI
InChI=1S/C19H21NO/c21-16-19(18-9-5-2-6-10-18)11-13-20(14-12-19)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N1O1
Molecular Weight 279.16
AlogP 3.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 26979-21-5
NORMAN SUSDAT
FDA SRS Z4849LRB9K
PubChem 96727
ChemSpider 87333.0