Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PD3W5YWX52
EPA CompTox DTXSID6061573

Structure

InChI Key YXYUIABODWXVIK-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)N(c1ccc(C)cc1)c1ccc(C)cc1
InChI
InChI=1S/C21H21N/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N1
Molecular Weight 287.17
AlogP 6.08
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 1159-53-1
NORMAN SUSDAT
FDA SRS PD3W5YWX52
PubChem 70873
ChemSpider 64036.0