3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one

C13H17BrN2O2 — CID 113385212

IUPAC3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCBr)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C13H17BrN2O2/c14-6-5-13(18)16-9-7-15(8-10-16)11-1-3-12(17)4-2-11/h1-4,17H,5-10H2
InChIKeyYVBGFIKHGKUUTE-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.83
Rot. Bonds3

About 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one

3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 113385212) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID113385212
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCBr)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C13H17BrN2O2/c14-6-5-13(18)16-9-7-15(8-10-16)11-1-3-12(17)4-2-11/h1-4,17H,5-10H2
InChIKeyYVBGFIKHGKUUTE-UHFFFAOYSA-N
XLogP1.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75415581
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 112763089
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
CID 67548645
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
3-(2-chlorophenyl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 78777482
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 167761680
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (CID 113385212) is 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is O=C(CCBr)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is YVBGFIKHGKUUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-6-5-13(18)16-9-7-15(8-10-16)11-1-3-12(17)4-2-11/h1-4,17H,5-10H2.
What are the key properties of 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 313.19 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 113385212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).