N-benzyl-5-methoxy-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 61088
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(nc2c([nH]1)cc(cc2)OC)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)NCc1ccccc1
• InChI: InChI=1S/C15H15N3O/c1-19-12-7-8-13-14(9-12)18-15(17-13)16-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,17,18)
• InChIKey: FCZYEMULQHPPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-methoxy-1H-1,3-benzodiazol-2-amine; N-benzyl-6-methoxy-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-benzyl-5-methoxy-1H-1,3-benzodiazol-2-amine; N-benzyl-5-methoxy-3H-1,3-benzodiazol-2-amine
• Synonyms: N-benzyl-5-methoxy-1H-1,3-benzodiazol-2-amine; N-Benzyl-6-methoxy-1H-benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06604089; MFCD19103611
• PubChem SID: 162026829
• PubChem CID: 666751

CALCULATED PROPERTIES

• Acid pKa: 12.728517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.670867
• LogD (pH = 7.4): 2.6916363
• Log P: 2.983334
• Molar Refractivity: 75.7114 cm^3
• Polarizability: 29.759422 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.803

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%