(6-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanamine

• ChemBase ID: 265658
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C(c1ccccc1)N
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C(c1ccccc1)N
• InChI: InChI=1S/C15H15N3/c1-10-7-8-12-13(9-10)18-15(17-12)14(16)11-5-3-2-4-6-11/h2-9,14H,16H2,1H3,(H,17,18)
• InChIKey: RJYUWHVMBJHXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanamine
• IUPAC Traditional name: (5-methyl-3H-1,3-benzodiazol-2-yl)(phenyl)methanamine
• Synonyms: (6-methyl-1H-1,3-benzodiazol-2-yl)(phenyl)methanamine

Database IDs

• MDL Number: MFCD11979326
• PubChem SID: 164321568
• PubChem CID: 43379486

CALCULATED PROPERTIES

• Acid pKa: 11.512208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75997835
• LogD (pH = 7.4): 2.4286118
• Log P: 2.9082897
• Molar Refractivity: 72.168 cm^3
• Polarizability: 29.464884 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%