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

C12H17N3O2 — CID 116855713

IUPAC6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCNC(CN)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H17N3O2/c1-7-12(16)15-9-5-8(10(6-13)14-2)3-4-11(9)17-7/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyUTWCYFQAIRLHFU-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.63
Rot. Bonds3

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

6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116855713) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116855713
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCNC(CN)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C12H17N3O2/c1-7-12(16)15-9-5-8(10(6-13)14-2)3-4-11(9)17-7/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyUTWCYFQAIRLHFU-UHFFFAOYSA-N
XLogP0.63
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
2-methyl-6-[methylamino(naphthalen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 139894656
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 116855713) is 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is CNC(CN)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UTWCYFQAIRLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7-12(16)15-9-5-8(10(6-13)14-2)3-4-11(9)17-7/h3-5,7,10,14H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116855713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).