6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

C13H19N3O2 — CID 116947950

IUPAC6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCNCC(NC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-14-7-10(15-2)9-4-5-12-11(6-9)16(3)13(17)8-18-12/h4-6,10,14-15H,7-8H2,1-3H3
InChIKeySPYUCUJTNJONER-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.52
Rot. Bonds4

About 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one

6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116947950) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116947950
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCNCC(NC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C13H19N3O2/c1-14-7-10(15-2)9-4-5-12-11(6-9)16(3)13(17)8-18-12/h4-6,10,14-15H,7-8H2,1-3H3
InChIKeySPYUCUJTNJONER-UHFFFAOYSA-N
XLogP0.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1,2-bis(methylamino)ethyl]-4-methyl-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

6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116935208
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415

Frequently Asked Questions

What is the IUPAC name of 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one (CID 116947950) is 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is CNCC(NC)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is SPYUCUJTNJONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-14-7-10(15-2)9-4-5-12-11(6-9)16(3)13(17)8-18-12/h4-6,10,14-15H,7-8H2,1-3H3.
What are the key properties of 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one?
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116947950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).