1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone

C13H17BrN2O2 — CID 82974119

IUPAC1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-10(17)16-6-4-15(5-7-16)9-11-8-12(14)2-3-13(11)18/h2-3,8,18H,4-7,9H2,1H3
InChIKeyZUIPNFBRALTHBC-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.82
Rot. Bonds2

About 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone

1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 82974119) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID82974119
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-10(17)16-6-4-15(5-7-16)9-11-8-12(14)2-3-13(11)18/h2-3,8,18H,4-7,9H2,1H3
InChIKeyZUIPNFBRALTHBC-UHFFFAOYSA-N
XLogP1.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1371435
4-bromo-2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979917
4-bromo-2-[[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148389
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
4-bromo-2-[[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1148381
4-bromo-2-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 773084
4-bromo-2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367371

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone (CID 82974119) is 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1.
What is the InChIKey of 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is ZUIPNFBRALTHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10(17)16-6-4-15(5-7-16)9-11-8-12(14)2-3-13(11)18/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone?
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 313.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 82974119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).