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

C16H30N2O2 — CID 107471597

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C16H30N2O2/c1-16(2,3)10-12(11-17)15(19)18-8-9-20-14-7-5-4-6-13(14)18/h12-14H,4-11,17H2,1-3H3
InChIKeySCXAYCVNLOBAOS-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.17
Rot. Bonds3

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one (PubChem CID 107471597) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
PubChem CID107471597
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCOC2CCCCC21
InChIInChI=1S/C16H30N2O2/c1-16(2,3)10-12(11-17)15(19)18-8-9-20-14-7-5-4-6-13(14)18/h12-14H,4-11,17H2,1-3H3
InChIKeySCXAYCVNLOBAOS-UHFFFAOYSA-N
XLogP2.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.17
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)-2-(aminomethyl)-4,4-dimethylpentan-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

Related Compounds

2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-3-yl)methanone
CID 54871942
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one
CID 54871943
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-6-aminohexan-1-one
CID 54871952
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylpentan-1-one
CID 54871964
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one
CID 54871965
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 54871990
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-methylpentan-1-one
CID 54872001
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-3-(tert-butylamino)propan-1-one
CID 54872014
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminobutan-1-one
CID 60946499
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-3-aminopropan-1-one
CID 60947366
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-4-methylpentan-1-one
CID 61163766
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3-methylbutan-1-one
CID 61163767

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)-2-(aminomethyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one (CID 107471597) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one?
The InChIKey is SCXAYCVNLOBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(2,3)10-12(11-17)15(19)18-8-9-20-14-7-5-4-6-13(14)18/h12-14H,4-11,17H2,1-3H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one has a molecular weight of 282.43 g/mol, XLogP of 2.17, 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)-2-(aminomethyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107471597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).