[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 310861
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(c(ccc(c1)CCNCc1ccncc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccncc2)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-4-3-13(11-16(15)20-2)5-10-18-12-14-6-8-17-9-7-14/h3-4,6-9,11,18H,5,10,12H2,1-2H3
• InChIKey: GIEPYANIVMIXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine
• Synonyms: 2-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine

Database IDs

• CAS Number: 331970-88-8
• MDL Number: MFCD01135673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1603343
• LogD (pH = 7.4): -0.055379637
• Log P: 2.011714
• Molar Refractivity: 79.4431 cm^3
• Polarizability: 31.03389 Å^3
• Polar Surface Area: 43.38 Å^2