2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine

C17H17N — CID 166028695

IUPAC2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine
SMILESCc1cccc(C#Cc2cc(C(C)C)ccn2)c1
InChIInChI=1S/C17H17N/c1-13(2)16-9-10-18-17(12-16)8-7-15-6-4-5-14(3)11-15/h4-6,9-13H,1-3H3
InChIKeyOYTBFFPVAMMNEF-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.91
Rot. Bonds1

About 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine

2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine (PubChem CID 166028695) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine
PubChem CID166028695
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine
SMILESCc1cccc(C#Cc2cc(C(C)C)ccn2)c1
InChIInChI=1S/C17H17N/c1-13(2)16-9-10-18-17(12-16)8-7-15-6-4-5-14(3)11-15/h4-6,9-13H,1-3H3
InChIKeyOYTBFFPVAMMNEF-UHFFFAOYSA-N
XLogP3.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine?
The IUPAC name of 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine (CID 166028695) is 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine.
What is the SMILES notation for 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine?
The canonical SMILES for 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine is Cc1cccc(C#Cc2cc(C(C)C)ccn2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine?
The InChIKey is OYTBFFPVAMMNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-13(2)16-9-10-18-17(12-16)8-7-15-6-4-5-14(3)11-15/h4-6,9-13H,1-3H3.
What are the key properties of 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine?
2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine has a molecular weight of 235.33 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)ethynyl]-4-propan-2-ylpyridine is sourced from PubChem (CID 166028695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).