[(2-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 11103
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: c1c(ccc(c1)CNCc1c(cccc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNCc1ccccc1OC.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-18-15-9-7-13(8-10-15)11-17-12-14-5-3-4-6-16(14)19-2;/h3-10,17H,11-12H2,1-2H3;1H
• InChIKey: XRBRGFHURDKLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [(2-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine hydrochloride
• Synonyms: (4-Methoxybenzyl)-(2-methoxybenzyl)-amine hydrochloride

Database IDs

• CAS Number: 436099-93-3
• MDL Number: MFCD06800900
• PubChem SID: 160974410
• PubChem CID: 17332604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17207645
• LogD (pH = 7.4): 1.8601792
• Log P: 2.9407253
• Molar Refractivity: 76.845 cm^3
• Polarizability: 30.182281 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false