1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one

C12H22N2O2 — CID 60946499

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one
SMILESCC(N)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H22N2O2/c1-9(13)8-12(15)14-6-7-16-11-5-3-2-4-10(11)14/h9-11H,2-8,13H2,1H3
InChIKeyOAQIDLXIPLIIEF-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.89
Rot. Bonds2

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one (PubChem CID 60946499) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one
PubChem CID60946499
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one
SMILESCC(N)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H22N2O2/c1-9(13)8-12(15)14-6-7-16-11-5-3-2-4-10(11)14/h9-11H,2-8,13H2,1H3
InChIKeyOAQIDLXIPLIIEF-UHFFFAOYSA-N
XLogP0.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one (CID 60946499) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one is CC(N)CC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one?
The InChIKey is OAQIDLXIPLIIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(13)8-12(15)14-6-7-16-11-5-3-2-4-10(11)14/h9-11H,2-8,13H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one is sourced from PubChem (CID 60946499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).