[(4-ethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 13235
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(CNCc2ccc(cc2)OCC)ccc(cc1)OC
• Canonical SMILES: CCOc1ccc(cc1)CNCc1ccc(cc1)OC
• InChI: InChI=1S/C17H21NO2/c1-3-20-17-10-6-15(7-11-17)13-18-12-14-4-8-16(19-2)9-5-14/h4-11,18H,3,12-13H2,1-2H3
• InChIKey: MJJRPGPJYVYFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (4-Ethoxy-benzyl)-(4-methoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03724421
• PubChem SID: 160976542
• PubChem CID: 846165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2698066
• LogD (pH = 7.4): 1.7567337
• Log P: 3.2975333
• Molar Refractivity: 81.5936 cm^3
• Polarizability: 32.027664 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false