2-(4-methoxyphenyl)-2-phenylethan-1-amine hydrochloride

• ChemBase ID: 76213
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: NCC(c1ccc(cc1)OC)c1ccccc1.Cl
• Canonical SMILES: NCC(c1ccccc1)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-17-14-9-7-13(8-10-14)15(11-16)12-5-3-2-4-6-12;/h2-10,15H,11,16H2,1H3;1H
• InChIKey: ZIFXJVKXYWKKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-phenylethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-phenylethanamine hydrochloride
• Synonyms: 2-(4-Methoxyphenyl)-2-phenylethylamine hydrochloride

Database IDs

• CAS Number: 21998-49-2
• MDL Number: MFCD02089461
• PubChem SID: 162041121
• PubChem CID: 17749833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27800286
• LogD (pH = 7.4): 0.46966434
• Log P: 2.728781
• Molar Refractivity: 70.3162 cm^3
• Polarizability: 27.620728 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant