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

C12H16N2O2 — CID 116924741

IUPAC6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O2/c1-8(6-13)4-9-2-3-11-10(5-9)14-12(15)7-16-11/h2-3,5,8H,4,6-7,13H2,1H3,(H,14,15)
InChIKeyRQKVZRHFMDEJJD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.15
Rot. Bonds3

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

6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116924741) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
PubChem CID116924741
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
SMILESCC(CN)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O2/c1-8(6-13)4-9-2-3-11-10(5-9)14-12(15)7-16-11/h2-3,5,8H,4,6-7,13H2,1H3,(H,14,15)
InChIKeyRQKVZRHFMDEJJD-UHFFFAOYSA-N
XLogP1.15
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3-amino-2-methylpropyl)-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

Related Compounds

2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851152
4-amino-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 81087224
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one (CID 116924741) is 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one is CC(CN)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is RQKVZRHFMDEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(6-13)4-9-2-3-11-10(5-9)14-12(15)7-16-11/h2-3,5,8H,4,6-7,13H2,1H3,(H,14,15).
What are the key properties of 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one?
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116924741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).