4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine

C17H17N — CID 58439628

IUPAC4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine
SMILESCC(C)Cc1ccccc1C#Cc1ccncc1
InChIInChI=1S/C17H17N/c1-14(2)13-17-6-4-3-5-16(17)8-7-15-9-11-18-12-10-15/h3-6,9-12,14H,13H2,1-2H3
InChIKeyPMPBLGWAKQBAJM-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.68
Rot. Bonds2

About 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine

4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine (PubChem CID 58439628) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine
PubChem CID58439628
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine
SMILESCC(C)Cc1ccccc1C#Cc1ccncc1
InChIInChI=1S/C17H17N/c1-14(2)13-17-6-4-3-5-16(17)8-7-15-9-11-18-12-10-15/h3-6,9-12,14H,13H2,1-2H3
InChIKeyPMPBLGWAKQBAJM-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.68
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 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine?
The IUPAC name of 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine (CID 58439628) is 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine is CC(C)Cc1ccccc1C#Cc1ccncc1.
What is the InChIKey of 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine?
The InChIKey is PMPBLGWAKQBAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-14(2)13-17-6-4-3-5-16(17)8-7-15-9-11-18-12-10-15/h3-6,9-12,14H,13H2,1-2H3.
What are the key properties of 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine?
4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine has a molecular weight of 235.33 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methylpropyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 58439628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).