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

C12H17N3O2 — CID 115225912

IUPAC6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)CN)cc2NC1=O
InChIInChI=1S/C12H17N3O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyWJGNGGJUVDWVBT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.75
Rot. Bonds3

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

6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 115225912) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID115225912
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)CN)cc2NC1=O
InChIInChI=1S/C12H17N3O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyWJGNGGJUVDWVBT-UHFFFAOYSA-N
XLogP0.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716755
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-(2-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255173
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
2-methyl-6-[[methyl(pyridin-2-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 66716709

Frequently Asked Questions

What is the IUPAC name of 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 115225912) is 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN(C)CN)cc2NC1=O.
What is the InChIKey of 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WJGNGGJUVDWVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7,13H2,1-2H3,(H,14,16).
What are the key properties of 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115225912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).