1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone

C11H14BrNO3 — CID 117464837

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H14BrNO3/c1-13-6-9(14)7-4-10(15-2)11(16-3)5-8(7)12/h4-5,13H,6H2,1-3H3
InChIKeyWIYYYABRUYBBSJ-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.87
Rot. Bonds5

About 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone

1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone (PubChem CID 117464837) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
PubChem CID117464837
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C11H14BrNO3/c1-13-6-9(14)7-4-10(15-2)11(16-3)5-8(7)12/h4-5,13H,6H2,1-3H3
InChIKeyWIYYYABRUYBBSJ-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-5-methoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84809522
1-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117488916
1-(2-bromo-4,5-difluorophenyl)-2-(methylamino)ethanone
CID 117414294
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
1-(3-bromo-2-hydroxy-5-methoxyphenyl)-2-(methylamino)ethanone
CID 84713744
1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117435412
1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117391080
1-(2-bromo-6-methoxy-4-methylphenyl)-2-(methylamino)ethanone
CID 84809527
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
1-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-(methylamino)ethanone
CID 84810199

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone (CID 117464837) is 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone is CNCC(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone?
The InChIKey is WIYYYABRUYBBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-13-6-9(14)7-4-10(15-2)11(16-3)5-8(7)12/h4-5,13H,6H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone?
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone has a molecular weight of 288.14 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 117464837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).