2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine

C17H20ClNO — CID 107667585

IUPAC2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine
SMILESCCC(C)c1ccc(Oc2cc(CCl)cc(C)n2)cc1
InChIInChI=1S/C17H20ClNO/c1-4-12(2)15-5-7-16(8-6-15)20-17-10-14(11-18)9-13(3)19-17/h5-10,12H,4,11H2,1-3H3
InChIKeyLJUONUSFKZHWHL-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.43
Rot. Bonds5

About 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine

2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine (PubChem CID 107667585) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine
PubChem CID107667585
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine
SMILESCCC(C)c1ccc(Oc2cc(CCl)cc(C)n2)cc1
InChIInChI=1S/C17H20ClNO/c1-4-12(2)15-5-7-16(8-6-15)20-17-10-14(11-18)9-13(3)19-17/h5-10,12H,4,11H2,1-3H3
InChIKeyLJUONUSFKZHWHL-UHFFFAOYSA-N
XLogP5.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.43
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-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine (CID 107667585) is 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine is CCC(C)c1ccc(Oc2cc(CCl)cc(C)n2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine?
The InChIKey is LJUONUSFKZHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-4-12(2)15-5-7-16(8-6-15)20-17-10-14(11-18)9-13(3)19-17/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine?
2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine has a molecular weight of 289.81 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-4-(chloromethyl)-6-methylpyridine is sourced from PubChem (CID 107667585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).