1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one

C11H14BrNO2 — CID 116553852

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
SMILESCNCC(=O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-13-7-9(14)5-8-3-4-11(15-2)10(12)6-8/h3-4,6,13H,5,7H2,1-2H3
InChIKeyPNZUSZDWSMNQSZ-UHFFFAOYSA-N
MW272.14 g/mol
LogP1.79
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one

1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one (PubChem CID 116553852) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
PubChem CID116553852
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
SMILESCNCC(=O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-13-7-9(14)5-8-3-4-11(15-2)10(12)6-8/h3-4,6,13H,5,7H2,1-2H3
InChIKeyPNZUSZDWSMNQSZ-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
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2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
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2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-bromo-4-(2-cyclopropylidene-2-methoxyethyl)-1-methoxybenzene
CID 177059290
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
2-[(3-bromo-4-methoxyphenyl)methoxy]-N'-methylacetohydrazide
CID 116846729
2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one (CID 116553852) is 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one is CNCC(=O)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one?
The InChIKey is PNZUSZDWSMNQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-13-7-9(14)5-8-3-4-11(15-2)10(12)6-8/h3-4,6,13H,5,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one?
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one has a molecular weight of 272.14 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one is sourced from PubChem (CID 116553852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).