1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine

C17H20BrN3 — CID 107079127

IUPAC1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
SMILESBrCc1ccc(N2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C17H20BrN3/c18-12-16-6-7-17(19-13-16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyLKCBRHVSQUUDNR-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.30
Rot. Bonds4

About 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine

1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine (PubChem CID 107079127) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
PubChem CID107079127
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
SMILESBrCc1ccc(N2CCN(Cc3ccccc3)CC2)nc1
InChIInChI=1S/C17H20BrN3/c18-12-16-6-7-17(19-13-16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyLKCBRHVSQUUDNR-UHFFFAOYSA-N
XLogP3.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(bromomethyl)-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079304
2-amino-3-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]propanoic acid
CID 170879480
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
2-(4-benzylpiperazin-1-yl)-5-methylpyrazine
CID 67976848
1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
4-[5-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-2-pyridinyl]morpholine
CID 24784906
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
CID 107079265
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-benzyl-N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959548
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine (CID 107079127) is 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine is BrCc1ccc(N2CCN(Cc3ccccc3)CC2)nc1.
What is the InChIKey of 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine?
The InChIKey is LKCBRHVSQUUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c18-12-16-6-7-17(19-13-16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2.
What are the key properties of 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine?
1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine has a molecular weight of 346.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 107079127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).