3,5-dimethoxy-N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 242733
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(cc(cc(c1)OC)OC)NCc1ncccc1
• Canonical SMILES: COc1cc(NCc2ccccn2)cc(c1)OC
• InChI: InChI=1S/C14H16N2O2/c1-17-13-7-12(8-14(9-13)18-2)16-10-11-5-3-4-6-15-11/h3-9,16H,10H2,1-2H3
• InChIKey: RWUQPWFKPIVGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: 3,5-dimethoxy-N-(pyridin-2-ylmethyl)aniline
• Synonyms: 3,5-dimethoxy-N-(pyridin-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD01453905
• PubChem SID: 164298643
• PubChem CID: 23741735

CALCULATED PROPERTIES

• Acid pKa: 18.133856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7058123
• LogD (pH = 7.4): 1.7187859
• Log P: 1.718954
• Molar Refractivity: 71.1117 cm^3
• Polarizability: 27.036613 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%