4-(pyridin-3-ylmethoxy)aniline

• ChemBase ID: 270207
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1cc(COc2ccc(N)cc2)ccc1
• Canonical SMILES: Nc1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C12H12N2O/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8H,9,13H2
• InChIKey: OCELZBJNNVNSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970984
• PubChem SID: 164326117
• PubChem CID: 13688372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.340121
• LogD (pH = 7.4): 1.4913155
• Log P: 1.4934493
• Molar Refractivity: 59.6773 cm^3
• Polarizability: 22.68057 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%