2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one

C14H20N2O2 — CID 43685669

IUPAC2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
SMILESCCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C14H20N2O2/c1-4-9(2)8-15-11-5-6-13-12(7-11)16-14(17)10(3)18-13/h5-7,9-10,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyJOIJZKOWWRECEY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one

2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43685669) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43685669
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
SMILESCCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C14H20N2O2/c1-4-9(2)8-15-11-5-6-13-12(7-11)16-14(17)10(3)18-13/h5-7,9-10,15H,4,8H2,1-3H3,(H,16,17)
InChIKeyJOIJZKOWWRECEY-UHFFFAOYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
CID 43685662
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-(hexan-3-ylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 103930986
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
2-methyl-6-[(3-propan-2-ylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 103561194
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one (CID 43685669) is 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one is CCC(C)CNc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is JOIJZKOWWRECEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-9(2)8-15-11-5-6-13-12(7-11)16-14(17)10(3)18-13/h5-7,9-10,15H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one?
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43685669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).