[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine dihydrochloride

• ChemBase ID: 278120
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(c(OCc2cnccc2)ccc(c1)CN)OC.Cl.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C14H16N2O2.2ClH/c1-17-14-7-11(8-15)4-5-13(14)18-10-12-3-2-6-16-9-12;;/h2-7,9H,8,10,15H2,1H3;2*1H
• InChIKey: TZFKJMXCMMBTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine dihydrochloride
• Synonyms: [3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD19982503
• PubChem SID: 164334030
• PubChem CID: 54594827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7493733
• LogD (pH = 7.4): -0.6937155
• Log P: 1.2904724
• Molar Refractivity: 69.9135 cm^3
• Polarizability: 27.419994 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%