6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

C16H24N2O3 — CID 103075532

IUPAC6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCOCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O3/c1-12(2)5-7-20-8-6-17-10-13-3-4-15-14(9-13)18-16(19)11-21-15/h3-4,9,12,17H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyDOFNMLTWEYLBHQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.17
Rot. Bonds8

About 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one

6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075532) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075532
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)CCOCCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H24N2O3/c1-12(2)5-7-20-8-6-17-10-13-3-4-15-14(9-13)18-16(19)11-21-15/h3-4,9,12,17H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyDOFNMLTWEYLBHQ-UHFFFAOYSA-N
XLogP2.17
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
CID 122128015
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075532) is 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is CC(C)CCOCCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DOFNMLTWEYLBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)5-7-20-8-6-17-10-13-3-4-15-14(9-13)18-16(19)11-21-15/h3-4,9,12,17H,5-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 292.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).