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

C14H26N2O2 — CID 54871990

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2O2/c1-11(2)15-8-7-14(17)16-9-10-18-13-6-4-3-5-12(13)16/h11-13,15H,3-10H2,1-2H3
InChIKeyBDVKHUSHVPWMPV-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.54
Rot. Bonds4

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

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 54871990) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one
PubChem CID54871990
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H26N2O2/c1-11(2)15-8-7-14(17)16-9-10-18-13-6-4-3-5-12(13)16/h11-13,15H,3-10H2,1-2H3
InChIKeyBDVKHUSHVPWMPV-UHFFFAOYSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 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) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)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-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one is CC(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-(propan-2-ylamino)propan-1-one?
The InChIKey is BDVKHUSHVPWMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11(2)15-8-7-14(17)16-9-10-18-13-6-4-3-5-12(13)16/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.54, 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)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 54871990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).