2-(4-benzylpiperazin-1-yl)-5-bromophenol

C17H19BrN2O — CID 46737219

IUPAC2-(4-benzylpiperazin-1-yl)-5-bromophenol
SMILESOc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19BrN2O/c18-15-6-7-16(17(21)12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
InChIKeyROAPLHGJUGJWLG-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-5-bromophenol

2-(4-benzylpiperazin-1-yl)-5-bromophenol (PubChem CID 46737219) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-bromophenol.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-bromophenol
PubChem CID46737219
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-bromophenol
SMILESOc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19BrN2O/c18-15-6-7-16(17(21)12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
InChIKeyROAPLHGJUGJWLG-UHFFFAOYSA-N
XLogP3.48
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]phenol
CID 8529069
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
2-[4-benzyl-7-[[2-(hydroxymethyl)phenyl]methyl]-1,4,7-triazonan-1-yl]phenol
CID 142081994
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-[2-(4-benzylpiperazin-1-yl)-5-bromophenyl]naphthalene-1-carboxamide
CID 11496999
1-[2-(4-benzylpiperazin-1-yl)-4-bromophenyl]butan-2-amine
CID 113233595
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-bromophenol?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-bromophenol (CID 46737219) is 2-(4-benzylpiperazin-1-yl)-5-bromophenol.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-bromophenol?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-bromophenol is Oc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-bromophenol?
The InChIKey is ROAPLHGJUGJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-15-6-7-16(17(21)12-15)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-bromophenol?
2-(4-benzylpiperazin-1-yl)-5-bromophenol has a molecular weight of 347.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-bromophenol is sourced from PubChem (CID 46737219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).