3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

C15H23BrClN3O — CID 120980775

IUPAC3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C15H22BrN3O.ClH/c1-18(12-13-3-2-4-14(16)11-13)8-5-15(20)19-9-6-17-7-10-19;/h2-4,11,17H,5-10,12H2,1H3;1H
InChIKeyVEMAMXQJGPSJCA-UHFFFAOYSA-N
MW376.73 g/mol
LogP2.12
Rot. Bonds5

About 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120980775) has the molecular formula C15H23BrClN3O and a molecular weight of 376.73 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120980775
Molecular FormulaC15H23BrClN3O
Molecular Weight376.73 g/mol
Exact Mass375.07
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCN(CCC(=O)N1CCNCC1)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C15H22BrN3O.ClH/c1-18(12-13-3-2-4-14(16)11-13)8-5-15(20)19-9-6-17-7-10-19;/h2-4,11,17H,5-10,12H2,1H3;1H
InChIKeyVEMAMXQJGPSJCA-UHFFFAOYSA-N
XLogP2.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
3-[benzyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980299
N-methyl-4-[[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]methyl]benzamide
CID 120980533
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120980775) is 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is CN(CCC(=O)N1CCNCC1)Cc1cccc(Br)c1.Cl.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is VEMAMXQJGPSJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O.ClH/c1-18(12-13-3-2-4-14(16)11-13)8-5-15(20)19-9-6-17-7-10-19;/h2-4,11,17H,5-10,12H2,1H3;1H.
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 376.73 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120980775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).