3-(4-tert-butylphenyl)aniline hydrochloride

• ChemBase ID: 255764
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: c1(c2ccc(C(C)(C)C)cc2)cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C16H19N.ClH/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13;/h4-11H,17H2,1-3H3;1H
• InChIKey: ZKUQYOCUNPLZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)aniline hydrochloride
• IUPAC Traditional name: 3-(4-tert-butylphenyl)aniline hydrochloride
• Synonyms: 4'-tert-butyl-1,1'-biphenyl-3-amine hydrochloride

Database IDs

• MDL Number: MFCD10666931
• PubChem SID: 164311674
• PubChem CID: 42885306

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

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 4.629

Product Information

• Purity: 95%