7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C14H20N2O2 — CID 116995064

IUPAC7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H20N2O2/c1-9(8-15)6-10-4-5-11-12(7-10)18-14(2,3)13(17)16-11/h4-5,7,9H,6,8,15H2,1-3H3,(H,16,17)
InChIKeyCKNUAGJXKJGVIF-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.93
Rot. Bonds3

About 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 116995064) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID116995064
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIInChI=1S/C14H20N2O2/c1-9(8-15)6-10-4-5-11-12(7-10)18-14(2,3)13(17)16-11/h4-5,7,9H,6,8,15H2,1-3H3,(H,16,17)
InChIKeyCKNUAGJXKJGVIF-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 116995064) is 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC(CN)Cc1ccc2c(c1)OC(C)(C)C(=O)N2.
What is the InChIKey of 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CKNUAGJXKJGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(8-15)6-10-4-5-11-12(7-10)18-14(2,3)13(17)16-11/h4-5,7,9H,6,8,15H2,1-3H3,(H,16,17).
What are the key properties of 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2-methylpropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).