2-(chloromethyl)-5-(4-methylpentoxy)pyridine

C12H18ClNO — CID 83159144

IUPAC2-(chloromethyl)-5-(4-methylpentoxy)pyridine
SMILESCC(C)CCCOc1ccc(CCl)nc1
InChIInChI=1S/C12H18ClNO/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIKYFCCFUEXKLDA-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.64
Rot. Bonds6

About 2-(chloromethyl)-5-(4-methylpentoxy)pyridine

2-(chloromethyl)-5-(4-methylpentoxy)pyridine (PubChem CID 83159144) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylpentoxy)pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylpentoxy)pyridine
PubChem CID83159144
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-(chloromethyl)-5-(4-methylpentoxy)pyridine
SMILESCC(C)CCCOc1ccc(CCl)nc1
InChIInChI=1S/C12H18ClNO/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyIKYFCCFUEXKLDA-UHFFFAOYSA-N
XLogP3.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-methylpentoxy)pyridine?
The IUPAC name of 2-(chloromethyl)-5-(4-methylpentoxy)pyridine (CID 83159144) is 2-(chloromethyl)-5-(4-methylpentoxy)pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylpentoxy)pyridine?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylpentoxy)pyridine is CC(C)CCCOc1ccc(CCl)nc1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylpentoxy)pyridine?
The InChIKey is IKYFCCFUEXKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-10(2)4-3-7-15-12-6-5-11(8-13)14-9-12/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylpentoxy)pyridine?
2-(chloromethyl)-5-(4-methylpentoxy)pyridine has a molecular weight of 227.73 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylpentoxy)pyridine is sourced from PubChem (CID 83159144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).