Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 24QIB5VSGX
EPA CompTox DTXSID40205678

Structure

InChI Key VMBNXRJYPJRJIU-UHFFFAOYSA-N
Smiles CCCCN(C(=O)C(C)C)c1occ(C)n1
InChI
InChI=1S/C12H20N2O2/c1-5-6-7-14(11(15)9(2)3)12-13-10(4)8-16-12/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20N2O2
Molecular Weight 224.15
AlogP 2.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 46.34
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 57067-46-6
NORMAN SUSDAT
FDA SRS 24QIB5VSGX