1,2-bis(4-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 24143
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: c1(C(Cc2ccc(cc2)OC)N)ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CC(c1ccc(cc1)OC)N.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13;/h3-10,16H,11,17H2,1-2H3;1H
• InChIKey: ROLAGNYPWIVYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(4-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1,2-bis(4-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 1,2-Bis-(4-methoxy-phenyl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD01708054
• PubChem SID: 160987450
• PubChem CID: 112486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14848515
• LogD (pH = 7.4): 0.6211249
• Log P: 2.856573
• Molar Refractivity: 76.4956 cm^3
• Polarizability: 30.104214 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false