1-benzyl-2-methyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 16845
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: n1(c(nc2c1ccc(c2)N)C)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)nc(n2Cc1ccccc1)C
• InChI: InChI=1S/C15H15N3/c1-11-17-14-9-13(16)7-8-15(14)18(11)10-12-5-3-2-4-6-12/h2-9H,10,16H2,1H3
• InChIKey: CNNHMFSRMLZBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-benzyl-2-methyl-1,3-benzodiazol-5-amine
• Synonyms: 1-Benzyl-2-methyl-1H-1,3-benzimidazol-5-amine

Database IDs

• CAS Number: 14624-97-6
• MDL Number: MFCD04539177
• PubChem SID: 160980152
• PubChem CID: 965302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1466775
• LogD (pH = 7.4): 2.0958686
• Log P: 2.501792
• Molar Refractivity: 73.6189 cm^3
• Polarizability: 28.968319 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%