bis[(6-methylpyridin-2-yl)methyl]amine

• ChemBase ID: 235813
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c(CNCc2nc(ccc2)C)cccc1C
• Canonical SMILES: Cc1cccc(n1)CNCc1cccc(n1)C
• InChI: InChI=1S/C14H17N3/c1-11-5-3-7-13(16-11)9-15-10-14-8-4-6-12(2)17-14/h3-8,15H,9-10H2,1-2H3
• InChIKey: HUMBKTHJRGPSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(6-methylpyridin-2-yl)methyl]amine
• IUPAC Traditional name: bis[(6-methylpyridin-2-yl)methyl]amine
• Synonyms: bis[(6-methylpyridin-2-yl)methyl]amine

Database IDs

• MDL Number: MFCD22196456
• PubChem SID: 164291723
• PubChem CID: 15491901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06948025
• LogD (pH = 7.4): 1.1495037
• Log P: 1.246407
• Molar Refractivity: 67.7434 cm^3
• Polarizability: 26.884157 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%