4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one

C14H20N2O2 — CID 116964717

IUPAC4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
SMILESCCC(CNC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-4-10(8-15-2)11-5-6-13-12(7-11)16(3)14(17)9-18-13/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeySHCVVZHVMFXCAX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds4

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

4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 116964717) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
PubChem CID116964717
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
SMILESCCC(CNC)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-4-10(8-15-2)11-5-6-13-12(7-11)16(3)14(17)9-18-13/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeySHCVVZHVMFXCAX-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
methyl 2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanoate
CID 116964415
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
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
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one (CID 116964717) is 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one is CCC(CNC)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is SHCVVZHVMFXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-10(8-15-2)11-5-6-13-12(7-11)16(3)14(17)9-18-13/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one?
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 116964717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).