1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone

C13H17BrN2O2 — CID 176516113

IUPAC1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(N)C2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-3-2-9(6-11(12)14)7-13(17)16-5-4-10(15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyNVHQAFKOCDXZCF-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.56
Rot. Bonds3

About 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone

1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 176516113) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID176516113
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(N)C2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-18-12-3-2-9(6-11(12)14)7-13(17)16-5-4-10(15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyNVHQAFKOCDXZCF-UHFFFAOYSA-N
XLogP1.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119412512
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
2-(3-bromo-4-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110767784
1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102962225
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone (CID 176516113) is 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC(N)C2)cc1Br.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is NVHQAFKOCDXZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-3-2-9(6-11(12)14)7-13(17)16-5-4-10(15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone?
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 176516113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).