2-(2-phenylethynyl)aniline

• ChemBase ID: 285802
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: C(#Cc1ccccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C14H11N/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,15H2
• InChIKey: BZDTZZOSIAUOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethynyl)aniline
• IUPAC Traditional name: 2-(2-phenylethynyl)aniline
• Synonyms: 2-(2-phenylethynyl)aniline

Database IDs

• MDL Number: MFCD00168849
• PubChem SID: 180671333
• PubChem CID: 1211370

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2608416
• LogD (pH = 7.4): 3.2653317
• Log P: 3.2653892
• Molar Refractivity: 58.595 cm^3
• Polarizability: 23.703798 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.553

Product Information

• Purity: 95%