3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine

C11H14Br2N2 — CID 104779490

IUPAC3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine
SMILESBrCC1CCCN(c2ccncc2Br)C1
InChIInChI=1S/C11H14Br2N2/c12-6-9-2-1-5-15(8-9)11-3-4-14-7-10(11)13/h3-4,7,9H,1-2,5-6,8H2
InChIKeyBQTQCAGASFSTOF-UHFFFAOYSA-N
MW334.06 g/mol
LogP3.46
Rot. Bonds2

About 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine

3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine (PubChem CID 104779490) has the molecular formula C11H14Br2N2 and a molecular weight of 334.06 g/mol. Its IUPAC name is 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine
PubChem CID104779490
Molecular FormulaC11H14Br2N2
Molecular Weight334.06 g/mol
Exact Mass331.95
IUPAC Name3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine
SMILESBrCC1CCCN(c2ccncc2Br)C1
InChIInChI=1S/C11H14Br2N2/c12-6-9-2-1-5-15(8-9)11-3-4-14-7-10(11)13/h3-4,7,9H,1-2,5-6,8H2
InChIKeyBQTQCAGASFSTOF-UHFFFAOYSA-N
XLogP3.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.06
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine?
The IUPAC name of 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine (CID 104779490) is 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine is BrCC1CCCN(c2ccncc2Br)C1.
What is the InChIKey of 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine?
The InChIKey is BQTQCAGASFSTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2/c12-6-9-2-1-5-15(8-9)11-3-4-14-7-10(11)13/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine?
3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine has a molecular weight of 334.06 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 104779490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).