5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine

C13H18Br2N2 — CID 106838653

IUPAC5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine
SMILESCc1cc(N2CCC(C(C)Br)CC2)ncc1Br
InChIInChI=1S/C13H18Br2N2/c1-9-7-13(16-8-12(9)15)17-5-3-11(4-6-17)10(2)14/h7-8,10-11H,3-6H2,1-2H3
InChIKeyKVORUELHMNBFEW-UHFFFAOYSA-N
MW362.11 g/mol
LogP4.15
Rot. Bonds2

About 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine

5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine (PubChem CID 106838653) has the molecular formula C13H18Br2N2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine.

Molecular Properties

Compound Name5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine
PubChem CID106838653
Molecular FormulaC13H18Br2N2
Molecular Weight362.11 g/mol
Exact Mass359.98
IUPAC Name5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine
SMILESCc1cc(N2CCC(C(C)Br)CC2)ncc1Br
InChIInChI=1S/C13H18Br2N2/c1-9-7-13(16-8-12(9)15)17-5-3-11(4-6-17)10(2)14/h7-8,10-11H,3-6H2,1-2H3
InChIKeyKVORUELHMNBFEW-UHFFFAOYSA-N
XLogP4.15
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.15
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 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine?
The IUPAC name of 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine (CID 106838653) is 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine.
What is the SMILES notation for 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine?
The canonical SMILES for 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine is Cc1cc(N2CCC(C(C)Br)CC2)ncc1Br.
What is the InChIKey of 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine?
The InChIKey is KVORUELHMNBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2/c1-9-7-13(16-8-12(9)15)17-5-3-11(4-6-17)10(2)14/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine?
5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine has a molecular weight of 362.11 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine is sourced from PubChem (CID 106838653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).