6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one

C14H21N3O2 — CID 116934050

IUPAC6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCC(CCN)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-9(5-6-15)14(16)10-3-4-12-11(7-10)17(2)13(18)8-19-12/h3-4,7,9,14H,5-6,8,15-16H2,1-2H3
InChIKeyQYXOIFOFPGFNCA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds4

About 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one

6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116934050) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116934050
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCC(CCN)C(N)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-9(5-6-15)14(16)10-3-4-12-11(7-10)17(2)13(18)8-19-12/h3-4,7,9,14H,5-6,8,15-16H2,1-2H3
InChIKeyQYXOIFOFPGFNCA-UHFFFAOYSA-N
XLogP1.03
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
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

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one (CID 116934050) is 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one is CC(CCN)C(N)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is QYXOIFOFPGFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(5-6-15)14(16)10-3-4-12-11(7-10)17(2)13(18)8-19-12/h3-4,7,9,14H,5-6,8,15-16H2,1-2H3.
What are the key properties of 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one?
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116934050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).