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

• ChemBase ID: 258750
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(OCc2ccncc2)ccc(c1)CN)OC
• Canonical SMILES: COc1cc(CN)ccc1OCc1ccncc1
• InChI: InChI=1S/C14H16N2O2/c1-17-14-8-12(9-15)2-3-13(14)18-10-11-4-6-16-7-5-11/h2-8H,9-10,15H2,1H3
• InChIKey: MZXDUEFZEJTSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09742030
• PubChem SID: 164314660
• PubChem CID: 16795206

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7939187
• LogD (pH = 7.4): -0.69444245
• Log P: 1.2904724
• Molar Refractivity: 69.9135 cm^3
• Polarizability: 27.419662 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%