1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine

C12H18BrN3 — CID 86642886

IUPAC1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C12H18BrN3/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyDMNPLEDMMNWHTL-UHFFFAOYSA-N
MW284.20 g/mol
LogP1.98
Rot. Bonds3

About 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine

1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine (PubChem CID 86642886) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine
PubChem CID86642886
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(Br)nc2)CC1
InChIInChI=1S/C12H18BrN3/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyDMNPLEDMMNWHTL-UHFFFAOYSA-N
XLogP1.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine (CID 86642886) is 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc(Br)nc2)CC1.
What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine?
The InChIKey is DMNPLEDMMNWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine?
1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine has a molecular weight of 284.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-3-pyridinyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 86642886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).