3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one

C13H17BrN2O2 — CID 82095210

IUPAC3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
SMILESO=C(C(O)Cc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-2-10(8-11)9-12(17)13(18)16-6-4-15-5-7-16/h1-3,8,12,15,17H,4-7,9H2
InChIKeyDFBRICHPGMPZPX-UHFFFAOYSA-N
MW313.19 g/mol
LogP0.78
Rot. Bonds3

About 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one

3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one (PubChem CID 82095210) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
PubChem CID82095210
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
SMILESO=C(C(O)Cc1cccc(Br)c1)N1CCNCC1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-2-10(8-11)9-12(17)13(18)16-6-4-15-5-7-16/h1-3,8,12,15,17H,4-7,9H2
InChIKeyDFBRICHPGMPZPX-UHFFFAOYSA-N
XLogP0.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119414571
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
2-hydroxy-3-(4-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82086871
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
1-[1-(3-bromophenyl)propan-2-yl]piperazine
CID 82024249
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82095106
(3-bromophenyl)methyl 2-piperazin-1-ylpropanoate
CID 82824066

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one (CID 82095210) is 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one is O=C(C(O)Cc1cccc(Br)c1)N1CCNCC1.
What is the InChIKey of 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one?
The InChIKey is DFBRICHPGMPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-3-1-2-10(8-11)9-12(17)13(18)16-6-4-15-5-7-16/h1-3,8,12,15,17H,4-7,9H2.
What are the key properties of 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one?
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one has a molecular weight of 313.19 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82095210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).