1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone

C15H20BrNO2 — CID 116580018

IUPAC1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2N)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-19-15-7-6-10(8-12(15)16)9-14(18)11-4-2-3-5-13(11)17/h6-8,11,13H,2-5,9,17H2,1H3
InChIKeyCBBZUCLEGLPWKQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.09
Rot. Bonds4

About 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone

1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 116580018) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID116580018
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2N)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-19-15-7-6-10(8-12(15)16)9-14(18)11-4-2-3-5-13(11)17/h6-8,11,13H,2-5,9,17H2,1H3
InChIKeyCBBZUCLEGLPWKQ-UHFFFAOYSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116595331
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580920
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114964723
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116549371
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
1-(2-aminocyclohexyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 116579985
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone (CID 116580018) is 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2CCCCC2N)cc1Br.
What is the InChIKey of 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is CBBZUCLEGLPWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-19-15-7-6-10(8-12(15)16)9-14(18)11-4-2-3-5-13(11)17/h6-8,11,13H,2-5,9,17H2,1H3.
What are the key properties of 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 326.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 116580018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).