Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90434976

Structure

InChI Key NGVDYAULSQKEGW-UHFFFAOYSA-N
Smiles CCCCC1=CC(=C(C=C1OC)CC(C)N)OC
InChI
InChI=1S/C15H25NO2/c1-5-6-7-12-9-15(18-4)13(8-11(2)16)10-14(12)17-3/h9-11H,5-8,16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H25N1O2
Molecular Weight 251.19
AlogP 2.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 44.48
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 63779-89-5
NORMAN SUSDAT
PubChem 10060720
ChemSpider 8236274.0