Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C5YAP96PN5
EPA CompTox DTXSID70240355

Structure

InChI Key HERJOAJMXZQYDO-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C18H31N/c1-9-19(10-2)16-12-14(17(3,4)5)11-15(13-16)18(6,7)8/h11-13H,9-10H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H31N1
Molecular Weight 261.25
AlogP 5.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 3.24
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 94042-96-3
NORMAN SUSDAT
FDA SRS C5YAP96PN5
PubChem 98595
ChemSpider 89040.0