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

C15H28N2O2 — CID 54872014

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H28N2O2/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h12-13,16H,4-11H2,1-3H3
InChIKeyQALLGSGSWCZQTM-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.93
Rot. Bonds3

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one (PubChem CID 54872014) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one
PubChem CID54872014
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C15H28N2O2/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h12-13,16H,4-11H2,1-3H3
InChIKeyQALLGSGSWCZQTM-UHFFFAOYSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.93
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-(tert-butylamino)propan-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-(tert-butylamino)propan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one (CID 54872014) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-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-(tert-butylamino)propan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one is CC(C)(C)NCCC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one?
The InChIKey is QALLGSGSWCZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one has a molecular weight of 268.40 g/mol, XLogP of 1.93, 3 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-(tert-butylamino)propan-1-one is sourced from PubChem (CID 54872014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).