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

C14H18BrNO2 — CID 116587325

IUPAC1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(N)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-18-14-5-2-9(6-12(14)15)7-13(17)10-3-4-11(16)8-10/h2,5-6,10-11H,3-4,7-8,16H2,1H3
InChIKeyWFACVNKSIHTHKW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.70
Rot. Bonds4

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

1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 116587325) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID116587325
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(N)C2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-18-14-5-2-9(6-12(14)15)7-13(17)10-3-4-11(16)8-10/h2,5-6,10-11H,3-4,7-8,16H2,1H3
InChIKeyWFACVNKSIHTHKW-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
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-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone (CID 116587325) is 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2CCC(N)C2)cc1Br.
What is the InChIKey of 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is WFACVNKSIHTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-14-5-2-9(6-12(14)15)7-13(17)10-3-4-11(16)8-10/h2,5-6,10-11H,3-4,7-8,16H2,1H3.
What are the key properties of 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone?
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 116587325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).