1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine

C16H17Br2N3 — CID 107079309

IUPAC1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine
SMILESBrCc1ccc(Br)cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17Br2N3/c17-12-13-4-5-14(18)11-15(13)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2
InChIKeyPDUGZKPBIKFVKH-UHFFFAOYSA-N
MW411.14 g/mol
LogP4.07
Rot. Bonds3

About 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine

1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine (PubChem CID 107079309) has the molecular formula C16H17Br2N3 and a molecular weight of 411.14 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine
PubChem CID107079309
Molecular FormulaC16H17Br2N3
Molecular Weight411.14 g/mol
Exact Mass408.98
IUPAC Name1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine
SMILESBrCc1ccc(Br)cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H17Br2N3/c17-12-13-4-5-14(18)11-15(13)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2
InChIKeyPDUGZKPBIKFVKH-UHFFFAOYSA-N
XLogP4.07
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 54.07
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

[4-bromo-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43364923
1-[5-bromo-2-(bromomethyl)phenyl]-4-methylpiperazine
CID 107078956
[4-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43364922
1-[5-(bromomethyl)-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079304
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
[2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 114879434
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079300
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-[2-(chloromethyl)-4-fluorophenyl]-4-pyridin-2-ylpiperazine
CID 43313513
1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 17460713
1-(5-bromo-4-methyl-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 115773812

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine (CID 107079309) is 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine is BrCc1ccc(Br)cc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine?
The InChIKey is PDUGZKPBIKFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N3/c17-12-13-4-5-14(18)11-15(13)20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2.
What are the key properties of 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine?
1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine has a molecular weight of 411.14 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 107079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).