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

C13H18N2O3 — CID 115135141

IUPAC6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(CO)CN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-15-10-5-9(14)3-4-11(10)18-6-12(15)17/h3-5,16H,6-8,14H2,1-2H3
InChIKeyVCCCKUIUEFVYBR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.01
Rot. Bonds3

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

6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one (PubChem CID 115135141) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
PubChem CID115135141
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(CO)CN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H18N2O3/c1-13(2,8-16)7-15-10-5-9(14)3-4-11(10)18-6-12(15)17/h3-5,16H,6-8,14H2,1-2H3
InChIKeyVCCCKUIUEFVYBR-UHFFFAOYSA-N
XLogP1.01
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115178563
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one (CID 115135141) is 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one is CC(C)(CO)CN1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is VCCCKUIUEFVYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,8-16)7-15-10-5-9(14)3-4-11(10)18-6-12(15)17/h3-5,16H,6-8,14H2,1-2H3.
What are the key properties of 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one?
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115135141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).