4-(2-phenylethyl)aniline hydrochloride

• ChemBase ID: 15919
• Molecular Formular: C14H16ClN
• Molecular Mass: 233.73654
• Monoisotopic Mass: 233.0971272
• SMILES: c1ccc(cc1)CCc1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)CCc1ccccc1.Cl
• InChI: InChI=1S/C14H15N.ClH/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;/h1-5,8-11H,6-7,15H2;1H
• InChIKey: QJWSMOWGHWIWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-phenylethyl)aniline hydrochloride
• Synonyms: [4-(2-Phenylethyl)phenyl]amine hydrochloride

Database IDs

• CAS Number: 71845-20-0
• MDL Number: MFCD06801189
• PubChem SID: 160979226
• PubChem CID: 22419956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6065612
• LogD (pH = 7.4): 3.679665
• Log P: 3.6806827
• Molar Refractivity: 65.0966 cm^3
• Polarizability: 24.671515 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false