4-[2-(4-methylphenyl)ethyl]aniline hydrochloride

• ChemBase ID: 15910
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: c1c(ccc(c1)CCc1ccc(cc1)C)N.Cl
• Canonical SMILES: Cc1ccc(cc1)CCc1ccc(cc1)N.Cl
• InChI: InChI=1S/C15H17N.ClH/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14;/h2-5,8-11H,6-7,16H2,1H3;1H
• InChIKey: CTWQJXNGDKIMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylphenyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 4-[2-(4-methylphenyl)ethyl]aniline hydrochloride
• Synonyms: {4-[2-(4-Methylphenyl)ethyl]phenyl}amine hydrochloride

Database IDs

• MDL Number: MFCD06801074
• PubChem SID: 160979217
• PubChem CID: 45075125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1184344
• LogD (pH = 7.4): 4.1930633
• Log P: 4.1941037
• Molar Refractivity: 70.1378 cm^3
• Polarizability: 26.436108 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