N-benzyl-N-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 263805
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c1(nc2c([nH]1)cccc2)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1nc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H15N3/c1-18(11-12-7-3-2-4-8-12)15-16-13-9-5-6-10-14(13)17-15/h2-10H,11H2,1H3,(H,16,17)
• InChIKey: PIISFZBXMDUUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-benzyl-N-methyl-1H-1,3-benzodiazol-2-amine
• Synonyms: N-benzyl-N-methyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD13196174
• PubChem SID: 164319715
• PubChem CID: 45792425

CALCULATED PROPERTIES

• Acid pKa: 12.292395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.114287
• LogD (pH = 7.4): 3.7540953
• Log P: 3.7762709
• Molar Refractivity: 73.483 cm^3
• Polarizability: 29.134829 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.047

Product Information

• Purity: 95%