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

• ChemBase ID: 13538
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1c(c(cc(c1)CCNCc1ncccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccccn2)ccc1OC
• InChI: InChI=1S/C16H20N2O2/c1-19-15-7-6-13(11-16(15)20-2)8-10-17-12-14-5-3-4-9-18-14/h3-7,9,11,17H,8,10,12H2,1-2H3
• InChIKey: CQTDNMZLCFJYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99615-36-8
• MDL Number: MFCD01135628
• PubChem SID: 160976845
• PubChem CID: 1618543

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7817202
• LogD (pH = 7.4): 0.8534742
• Log P: 2.093186
• Molar Refractivity: 78.9209 cm^3
• Polarizability: 31.034994 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false