1-benzyl-4-[4-(bromomethyl)phenyl]piperazine

C18H21BrN2 — CID 107079129

IUPAC1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
SMILESBrCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21BrN2/c19-14-16-6-8-18(9-7-16)21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyFWQYWIXDVDHWLT-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.90
Rot. Bonds4

About 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine

1-benzyl-4-[4-(bromomethyl)phenyl]piperazine (PubChem CID 107079129) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
PubChem CID107079129
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
SMILESBrCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21BrN2/c19-14-16-6-8-18(9-7-16)21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyFWQYWIXDVDHWLT-UHFFFAOYSA-N
XLogP3.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
CID 107079127
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-(2-phenylethyl)-4-[4-(piperazin-1-ylmethyl)phenyl]piperazine
CID 134565672
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
4-benzyl-1-[4-(bromomethyl)phenyl]piperidine
CID 107079799
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine?
The IUPAC name of 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine (CID 107079129) is 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine?
The canonical SMILES for 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine is BrCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine?
The InChIKey is FWQYWIXDVDHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c19-14-16-6-8-18(9-7-16)21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine?
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine has a molecular weight of 345.28 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(bromomethyl)phenyl]piperazine is sourced from PubChem (CID 107079129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).