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

C13H24N2O2 — CID 54871979

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3
InChIKeyUXXJKCIXXAFCRN-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds4

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one (PubChem CID 54871979) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one
PubChem CID54871979
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2O2/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3
InChIKeyUXXJKCIXXAFCRN-UHFFFAOYSA-N
XLogP1.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one (CID 54871979) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one?
The InChIKey is UXXJKCIXXAFCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.16, 4 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)-4-(methylamino)butan-1-one is sourced from PubChem (CID 54871979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).