5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine

C13H18BrClN2 — CID 55155359

IUPAC5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine
SMILESCC1(C)CCN(c2ncc(Br)cc2CCl)CC1
InChIInChI=1S/C13H18BrClN2/c1-13(2)3-5-17(6-4-13)12-10(8-15)7-11(14)9-16-12/h7,9H,3-6,8H2,1-2H3
InChIKeyCBSYBOGVEXQMTN-UHFFFAOYSA-N
MW317.66 g/mol
LogP4.21
Rot. Bonds2

About 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine

5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine (PubChem CID 55155359) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine
PubChem CID55155359
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine
SMILESCC1(C)CCN(c2ncc(Br)cc2CCl)CC1
InChIInChI=1S/C13H18BrClN2/c1-13(2)3-5-17(6-4-13)12-10(8-15)7-11(14)9-16-12/h7,9H,3-6,8H2,1-2H3
InChIKeyCBSYBOGVEXQMTN-UHFFFAOYSA-N
XLogP4.21
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 54.21
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-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine?
The IUPAC name of 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine (CID 55155359) is 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine?
The canonical SMILES for 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine is CC1(C)CCN(c2ncc(Br)cc2CCl)CC1.
What is the InChIKey of 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine?
The InChIKey is CBSYBOGVEXQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-13(2)3-5-17(6-4-13)12-10(8-15)7-11(14)9-16-12/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine?
5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine has a molecular weight of 317.66 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-2-(4,4-dimethylpiperidin-1-yl)pyridine is sourced from PubChem (CID 55155359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).