(pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 311018
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(cc(cc1OC)CNCc1ncccc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C16H20N2O3/c1-19-14-8-12(9-15(20-2)16(14)21-3)10-17-11-13-6-4-5-7-18-13/h4-9,17H,10-11H2,1-3H3
• InChIKey: CIVQNVQROVUXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: (pyridin-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: (pyridin-2-ylmethyl)(3,4,5-trimethoxybenzyl)amine

Database IDs

• CAS Number: 331970-80-0
• MDL Number: MFCD01135604

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38816258
• LogD (pH = 7.4): 1.2593005
• Log P: 1.6468534
• Molar Refractivity: 80.6291 cm^3
• Polarizability: 31.781296 Å^3
• Polar Surface Area: 52.61 Å^2