3-(pyridin-3-ylmethoxy)aniline

• ChemBase ID: 259706
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1cc(COc2cc(N)ccc2)ccc1
• Canonical SMILES: Nc1cccc(c1)OCc1cccnc1
• InChI: InChI=1S/C12H12N2O/c13-11-4-1-5-12(7-11)15-9-10-3-2-6-14-8-10/h1-8H,9,13H2
• InChIKey: OBYWDUCMQAJQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046941
• PubChem SID: 164315616
• PubChem CID: 13688374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4248244
• LogD (pH = 7.4): 1.492517
• Log P: 1.4934493
• Molar Refractivity: 59.6773 cm^3
• Polarizability: 22.681776 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%