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

• ChemBase ID: 256462
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(cc(N)ccc1OC)OCc1cnccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)N
• InChI: InChI=1S/C13H14N2O2/c1-16-12-5-4-11(14)7-13(12)17-9-10-3-2-6-15-8-10/h2-8H,9,14H2,1H3
• InChIKey: CDQBVEVEFUNMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731956
• PubChem SID: 164312372
• PubChem CID: 16785211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2304578
• LogD (pH = 7.4): 1.3343538
• Log P: 1.335778
• Molar Refractivity: 66.1405 cm^3
• Polarizability: 25.193167 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%