Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ED9C2EX3ZR
EPA CompTox DTXSID90180522

Structure

InChI Key PMDWLPBLYZHLHW-UHFFFAOYSA-N
Smiles CCN(CC)CCc1ncccc1
InChI
InChI=1S/C11H18N2/c1-3-13(4-2)10-8-11-7-5-6-9-12-11/h5-7,9H,3-4,8,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18N2
Molecular Weight 178.15
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 16.13
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25877-30-9
NORMAN SUSDAT
FDA SRS ED9C2EX3ZR
PubChem 96498
ChemSpider 87115.0