1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride

C12H15BrCl2N2O — CID 176516000

IUPAC1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C12H14BrClN2O.ClH/c13-10-2-1-8(5-11(10)14)6-12(17)16-4-3-9(15)7-16;/h1-2,5,9H,3-4,6-7,15H2;1H
InChIKeyHNLOEUZRINMNAE-UHFFFAOYSA-N
MW354.08 g/mol
LogP2.63
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride

1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride (PubChem CID 176516000) has the molecular formula C12H15BrCl2N2O and a molecular weight of 354.08 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
PubChem CID176516000
Molecular FormulaC12H15BrCl2N2O
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C12H14BrClN2O.ClH/c13-10-2-1-8(5-11(10)14)6-12(17)16-4-3-9(15)7-16;/h1-2,5,9H,3-4,6-7,15H2;1H
InChIKeyHNLOEUZRINMNAE-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3,5-dichlorophenyl)ethanone;hydrochloride
CID 176516407
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119410199

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride (CID 176516000) is 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride is Cl.NC1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride?
The InChIKey is HNLOEUZRINMNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O.ClH/c13-10-2-1-8(5-11(10)14)6-12(17)16-4-3-9(15)7-16;/h1-2,5,9H,3-4,6-7,15H2;1H.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride?
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride has a molecular weight of 354.08 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 176516000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).