4-methoxy-3-(pyridin-4-ylmethoxy)aniline

• ChemBase ID: 256458
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(N)ccc1OC)OCc1ccncc1
• Canonical SMILES: COc1ccc(cc1OCc1ccncc1)N
• InChI: InChI=1S/C13H14N2O2/c1-16-12-3-2-11(14)8-13(12)17-9-10-4-6-15-7-5-10/h2-8H,9,14H2,1H3
• InChIKey: NOYPQAVZIVGEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyridin-4-ylmethoxy)aniline
• IUPAC Traditional name: 4-methoxy-3-(pyridin-4-ylmethoxy)aniline
• Synonyms: 4-methoxy-3-(pyridin-4-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD09733929
• PubChem SID: 164312368
• PubChem CID: 16787170

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1860164
• LogD (pH = 7.4): 1.3336459
• Log P: 1.335778
• Molar Refractivity: 66.1405 cm^3
• Polarizability: 25.192839 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%