4-(4-tert-butylphenyl)aniline

• ChemBase ID: 290860
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: Nc1ccc(c2ccc(C(C)(C)C)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19N/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13/h4-11H,17H2,1-3H3
• InChIKey: QFFMMXMPHCYRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)aniline
• IUPAC Traditional name: 4-(4-tert-butylphenyl)aniline
• Synonyms: 4'-(tert-Butyl)-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 5728-71-2
• PubChem SID: 180676391
• PubChem CID: 20100157

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.318433
• LogD (pH = 7.4): 4.336368
• Log P: 4.3366013
• Molar Refractivity: 74.5605 cm^3
• Polarizability: 29.887148 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%