4-bromo-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 261049
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1cc(CNc2ccc(Br)cc2)ccc1
• Canonical SMILES: Brc1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C12H11BrN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
• InChIKey: ILYQEKJJMMIQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 4-bromo-N-(pyridin-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD00815404
• PubChem SID: 164316959
• PubChem CID: 742774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6428137
• LogD (pH = 7.4): 2.7204762
• Log P: 2.7215772
• Molar Refractivity: 66.3303 cm^3
• Polarizability: 24.709032 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%