4-[2-(4-aminophenyl)ethynyl]aniline

• ChemBase ID: 76478
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: Nc1ccc(cc1)C#Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C#Cc1ccc(cc1)N
• InChI: InChI=1S/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2
• InChIKey: WAUKJWLKPXRNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-aminophenyl)ethynyl]aniline
• IUPAC Traditional name: 4-[2-(4-aminophenyl)ethynyl]aniline
• Synonyms: 4,4'-(Ethyne-1,2-diyl)dianiline; Bis(4-aminophenyl)acetylene

Database IDs

• CAS Number: 6052-15-9
• MDL Number: MFCD00458961
• PubChem SID: 162041382
• PubChem CID: 1488786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.402137
• LogD (pH = 7.4): 2.4360201
• Log P: 2.4364634
• Molar Refractivity: 63.2954 cm^3
• Polarizability: 24.80981 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-242°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold/Store under Argon