benzyl[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 78712
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N(Cc1cc(c(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(CNCc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-9-14(10-16(20-2)17(15)21-3)12-18-11-13-7-5-4-6-8-13/h4-10,18H,11-12H2,1-3H3
• InChIKey: WQWDVPAAEXTUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: N-benzyl-N-(3,4,5-trimethoxybenzyl)amine

Database IDs

• MDL Number: MFCD00218099
• PubChem SID: 162043475
• PubChem CID: 735750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16158527
• LogD (pH = 7.4): 1.4206911
• Log P: 2.7830539
• Molar Refractivity: 83.3082 cm^3
• Polarizability: 32.685642 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true