5-bromo-2-methoxy-N-(pyridin-4-ylmethyl)aniline

• ChemBase ID: 237661
• Molecular Formular: C13H13BrN2O
• Molecular Mass: 293.15912
• Monoisotopic Mass: 292.02112505
• SMILES: c1(NCc2ccncc2)cc(ccc1OC)Br
• Canonical SMILES: COc1ccc(cc1NCc1ccncc1)Br
• InChI: InChI=1S/C13H13BrN2O/c1-17-13-3-2-11(14)8-12(13)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3
• InChIKey: FWFWZAFLWLEICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-N-(pyridin-4-ylmethyl)aniline
• IUPAC Traditional name: 5-bromo-2-methoxy-N-(pyridin-4-ylmethyl)aniline
• Synonyms: 5-bromo-2-methoxy-N-(pyridin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD13474146
• PubChem SID: 164293571
• PubChem CID: 61059315

CALCULATED PROPERTIES

• Acid pKa: 18.295603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4456244
• LogD (pH = 7.4): 2.562169
• Log P: 2.563906
• Molar Refractivity: 72.7935 cm^3
• Polarizability: 27.259604 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%