4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one

C12H17N3O2 — CID 115225913

IUPAC4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CN)C(=O)C(C)O2
InChIInChI=1S/C12H17N3O2/c1-8-12(16)15(7-13)10-5-9(6-14-2)3-4-11(10)17-8/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyUUDHSMRZCJCQLP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.44
Rot. Bonds3

About 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one

4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115225913) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
PubChem CID115225913
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
SMILESCNCc1ccc2c(c1)N(CN)C(=O)C(C)O2
InChIInChI=1S/C12H17N3O2/c1-8-12(16)15(7-13)10-5-9(6-14-2)3-4-11(10)17-8/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyUUDHSMRZCJCQLP-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115191171
N,2-dimethyl-6-(methylaminomethyl)-3-oxo-1,4-benzoxazine-4-carboxamide
CID 115169260
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one (CID 115225913) is 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one is CNCc1ccc2c(c1)N(CN)C(=O)C(C)O2.
What is the InChIKey of 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is UUDHSMRZCJCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-12(16)15(7-13)10-5-9(6-14-2)3-4-11(10)17-8/h3-5,8,14H,6-7,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one?
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115225913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).