6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one

C13H18N2O3 — CID 116836099

IUPAC6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(O)C(C)(C)N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,14)12(17)8-4-5-10-9(6-8)15(3)11(16)7-18-10/h4-6,12,17H,7,14H2,1-3H3
InChIKeyUKUCGHGVVQRRNL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds2

About 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one

6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116836099) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116836099
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(O)C(C)(C)N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,14)12(17)8-4-5-10-9(6-8)15(3)11(16)7-18-10/h4-6,12,17H,7,14H2,1-3H3
InChIKeyUKUCGHGVVQRRNL-UHFFFAOYSA-N
XLogP0.81
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 82216223
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one (CID 116836099) is 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(O)C(C)(C)N)cc21.
What is the InChIKey of 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is UKUCGHGVVQRRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,14)12(17)8-4-5-10-9(6-8)15(3)11(16)7-18-10/h4-6,12,17H,7,14H2,1-3H3.
What are the key properties of 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one?
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116836099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).