4-(2-phenylpropan-2-yl)aniline hydrochloride

• ChemBase ID: 291678
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: Nc1ccc(C(C)(c2ccccc2)C)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;/h3-11H,16H2,1-2H3;1H
• InChIKey: YBRQYYRQXOERRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylpropan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-phenylpropan-2-yl)aniline hydrochloride
• Synonyms: 4-(2-Phenylpropan-2-yl)aniline hydrochloride

Database IDs

• PubChem SID: 180677209
• PubChem CID: 70700280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.784095
• LogD (pH = 7.4): 3.8226652
• Log P: 3.8231802
• Molar Refractivity: 80.0137 cm^3
• Polarizability: 26.595642 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%