3-(4-tert-butylphenyl)aniline

• ChemBase ID: 292096
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: Nc1cc(c2ccc(C(C)(C)C)cc2)ccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19N/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13/h4-11H,17H2,1-3H3
• InChIKey: QWSQIALAIVRXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)aniline
• IUPAC Traditional name: 3-(4-tert-butylphenyl)aniline
• Synonyms: 4'-(tert-Butyl)-[1,1'-biphenyl]-3-amine

Database IDs

• CAS Number: 893738-00-6
• MDL Number: MFCD06802638
• PubChem SID: 180677627
• PubChem CID: 16768537

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.306953
• LogD (pH = 7.4): 4.336215
• Log P: 4.3366013
• Molar Refractivity: 74.5605 cm^3
• Polarizability: 29.891304 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%