3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one

C13H17BrN2O2 — CID 117002344

IUPAC3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
SMILESCNCC1COC(=O)N(c2ccc(C)c(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-4-11(5-12(9)14)16-7-10(6-15-2)8-18-13(16)17/h3-5,10,15H,6-8H2,1-2H3
InChIKeyVIQMPGKCHVSVKC-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.55
Rot. Bonds3

About 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one

3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one (PubChem CID 117002344) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
PubChem CID117002344
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
SMILESCNCC1COC(=O)N(c2ccc(C)c(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-4-11(5-12(9)14)16-7-10(6-15-2)8-18-13(16)17/h3-5,10,15H,6-8H2,1-2H3
InChIKeyVIQMPGKCHVSVKC-UHFFFAOYSA-N
XLogP2.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
CID 117002326
5-(methylaminomethyl)-3-(2-methylphenyl)-1,3-oxazinan-2-one
CID 117002319
3-(3,5-dimethylphenyl)-5-[2-(methylamino)ethyl]-1,3-oxazinan-2-one
CID 117002473
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011573
5-(hydroxymethyl)-3-(4-methylphenyl)-1,3-oxazinan-2-one
CID 117011525
3-(4-bromophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117011179
5-(aminomethyl)-3-(2,5-dimethylphenyl)-1,3-oxazinan-2-one
CID 117002233
5-(2-aminoethyl)-3-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one
CID 117002431
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
(5S)-3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 58361744
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
CID 117002275
2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002175

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one (CID 117002344) is 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one is CNCC1COC(=O)N(c2ccc(C)c(Br)c2)C1.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one?
The InChIKey is VIQMPGKCHVSVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-3-4-11(5-12(9)14)16-7-10(6-15-2)8-18-13(16)17/h3-5,10,15H,6-8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one?
3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one has a molecular weight of 313.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).