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

C13H19N3O2 — CID 116932657

IUPAC6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(N)C(C)(C)N)cc2NC1=O
InChIInChI=1S/C13H19N3O2/c1-7-12(17)16-9-6-8(4-5-10(9)18-7)11(14)13(2,3)15/h4-7,11H,14-15H2,1-3H3,(H,16,17)
InChIKeyUVXZUQDRFPHADF-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.14
Rot. Bonds2

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

6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116932657) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116932657
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(N)C(C)(C)N)cc2NC1=O
InChIInChI=1S/C13H19N3O2/c1-7-12(17)16-9-6-8(4-5-10(9)18-7)11(14)13(2,3)15/h4-7,11H,14-15H2,1-3H3,(H,16,17)
InChIKeyUVXZUQDRFPHADF-UHFFFAOYSA-N
XLogP1.14
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116940419
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-(1-amino-2-methylpropan-2-yl)sulfanyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 116853539
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one (CID 116932657) is 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(N)C(C)(C)N)cc2NC1=O.
What is the InChIKey of 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UVXZUQDRFPHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-7-12(17)16-9-6-8(4-5-10(9)18-7)11(14)13(2,3)15/h4-7,11H,14-15H2,1-3H3,(H,16,17).
What are the key properties of 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 249.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116932657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).