3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride

C13H18BrClN2O — CID 119402089

IUPAC3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H17BrN2O.ClH/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16;/h1-3,10,15H,4-9H2;1H
InChIKeyKFIPPOUGSBZFKZ-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride

3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 119402089) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID119402089
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H17BrN2O.ClH/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16;/h1-3,10,15H,4-9H2;1H
InChIKeyKFIPPOUGSBZFKZ-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
1-[3-(3-bromophenyl)propanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251619
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 115341158
3-(3-phenoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83951681
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 119402089) is 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride is Cl.O=C(CCc1cccc(Br)c1)N1CCNCC1.
What is the InChIKey of 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is KFIPPOUGSBZFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.ClH/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16;/h1-3,10,15H,4-9H2;1H.
What are the key properties of 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119402089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).