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

• ChemBase ID: 310911
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(c(ccc(c1)CCNCc1cnccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2cccnc2)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-12-14-4-3-8-17-11-14/h3-6,8,10-11,18H,7,9,12H2,1-2H3
• InChIKey: YKTUGLXMPJZNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 356093-05-5
• MDL Number: MFCD01468881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1446172
• LogD (pH = 7.4): 0.03771411
• Log P: 2.011714
• Molar Refractivity: 79.4431 cm^3
• Polarizability: 31.034145 Å^3
• Polar Surface Area: 43.38 Å^2