Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30219345

Structure

InChI Key XWLYWWDJKAPLDA-UHFFFAOYSA-N
Smiles CCN(CC)Cc1cc(C)c(O)cc1C
InChI
InChI=1S/C13H21NO/c1-5-14(6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N1O1
Molecular Weight 207.16
AlogP 2.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.47
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 69286-57-3
NORMAN SUSDAT
PubChem 585129
ChemSpider 508601.0