4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C12H23NO — CID 129259864

IUPAC4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCC(C)N1CCOC2CCCCC21
InChIInChI=1S/C12H23NO/c1-3-10(2)13-8-9-14-12-7-5-4-6-11(12)13/h10-12H,3-9H2,1-2H3
InChIKeyGNSKILRAHRVJOM-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.43
Rot. Bonds2

About 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 129259864) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID129259864
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCCC(C)N1CCOC2CCCCC21
InChIInChI=1S/C12H23NO/c1-3-10(2)13-8-9-14-12-7-5-4-6-11(12)13/h10-12H,3-9H2,1-2H3
InChIKeyGNSKILRAHRVJOM-UHFFFAOYSA-N
XLogP2.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine 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 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 129259864) is 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is CCC(C)N1CCOC2CCCCC21.
What is the InChIKey of 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is GNSKILRAHRVJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-10(2)13-8-9-14-12-7-5-4-6-11(12)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 197.32 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 129259864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).