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

• ChemBase ID: 263672
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(nc2c(n1C)cccc2)C(c1ccccc1)N
• Canonical SMILES: NC(c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C15H15N3/c1-18-13-10-6-5-9-12(13)17-15(18)14(16)11-7-3-2-4-8-11/h2-10,14H,16H2,1H3
• InChIKey: DOEVDPVYKHFOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01412912
• PubChem SID: 164319582
• PubChem CID: 24272274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48651907
• LogD (pH = 7.4): 2.1513987
• Log P: 2.6185443
• Molar Refractivity: 72.0235 cm^3
• Polarizability: 29.463215 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%