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

C12H17N3O2 — CID 115227033

IUPAC6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCNCN(C)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O2/c1-13-8-15(2)6-9-3-4-11-10(5-9)14-12(16)7-17-11/h3-5,13H,6-8H2,1-2H3,(H,14,16)
InChIKeyZXCRPVCGBBCMQY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.63
Rot. Bonds4

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

6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 115227033) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID115227033
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCNCN(C)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O2/c1-13-8-15(2)6-9-3-4-11-10(5-9)14-12(16)7-17-11/h3-5,13H,6-8H2,1-2H3,(H,14,16)
InChIKeyZXCRPVCGBBCMQY-UHFFFAOYSA-N
XLogP0.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.63
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

N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
3-hydroxy-N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 115139190
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
CID 115227035
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741

Frequently Asked Questions

What is the IUPAC name of 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 115227033) is 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one is CNCN(C)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZXCRPVCGBBCMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-8-15(2)6-9-3-4-11-10(5-9)14-12(16)7-17-11/h3-5,13H,6-8H2,1-2H3,(H,14,16).
What are the key properties of 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115227033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).