2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine

C12H17BrN2 — CID 80668447

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
SMILESCc1ccnc(N2CCC(CBr)CC2)c1
InChIInChI=1S/C12H17BrN2/c1-10-2-5-14-12(8-10)15-6-3-11(9-13)4-7-15/h2,5,8,11H,3-4,6-7,9H2,1H3
InChIKeyXSLPPVFVZXSIMK-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.00
Rot. Bonds2

About 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine

2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine (PubChem CID 80668447) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
PubChem CID80668447
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine
SMILESCc1ccnc(N2CCC(CBr)CC2)c1
InChIInChI=1S/C12H17BrN2/c1-10-2-5-14-12(8-10)15-6-3-11(9-13)4-7-15/h2,5,8,11H,3-4,6-7,9H2,1H3
InChIKeyXSLPPVFVZXSIMK-UHFFFAOYSA-N
XLogP3.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine (CID 80668447) is 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine is Cc1ccnc(N2CCC(CBr)CC2)c1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine?
The InChIKey is XSLPPVFVZXSIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-2-5-14-12(8-10)15-6-3-11(9-13)4-7-15/h2,5,8,11H,3-4,6-7,9H2,1H3.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine?
2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine has a molecular weight of 269.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-4-methylpyridine is sourced from PubChem (CID 80668447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).