Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9U9JQL6AH3
EPA CompTox DTXSID30170068

Structure

InChI Key ACCLIXSHFMDCLV-UHFFFAOYSA-N
Smiles N#CCCN(CCc1ccccc1)c1ccccc1
InChI
InChI=1S/C17H18N2/c18-13-7-14-19(17-10-5-2-6-11-17)15-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N2
Molecular Weight 250.15
AlogP 3.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 27.03
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 17601-74-0
NORMAN SUSDAT
FDA SRS 9U9JQL6AH3
PubChem 87171
ChemSpider 78636.0