2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine

C13H19ClN2O — CID 55212396

IUPAC2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
SMILESCOc1cccc(N2CCCC(CCCl)C2)n1
InChIInChI=1S/C13H19ClN2O/c1-17-13-6-2-5-12(15-13)16-9-3-4-11(10-16)7-8-14/h2,5-6,11H,3-4,7-10H2,1H3
InChIKeyZBHAFOIMNRTUML-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.94
Rot. Bonds4

About 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine

2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine (PubChem CID 55212396) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine.

Molecular Properties

Compound Name2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
PubChem CID55212396
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine
SMILESCOc1cccc(N2CCCC(CCCl)C2)n1
InChIInChI=1S/C13H19ClN2O/c1-17-13-6-2-5-12(15-13)16-9-3-4-11(10-16)7-8-14/h2,5-6,11H,3-4,7-10H2,1H3
InChIKeyZBHAFOIMNRTUML-UHFFFAOYSA-N
XLogP2.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine?
The IUPAC name of 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine (CID 55212396) is 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine.
What is the SMILES notation for 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine?
The canonical SMILES for 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine is COc1cccc(N2CCCC(CCCl)C2)n1.
What is the InChIKey of 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine?
The InChIKey is ZBHAFOIMNRTUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-13-6-2-5-12(15-13)16-9-3-4-11(10-16)7-8-14/h2,5-6,11H,3-4,7-10H2,1H3.
What are the key properties of 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine?
2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine has a molecular weight of 254.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroethyl)piperidin-1-yl]-6-methoxypyridine is sourced from PubChem (CID 55212396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).