[4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride

• ChemBase ID: 235935
• Molecular Formular: C16H19Cl2N3
• Molecular Mass: 324.24816
• Monoisotopic Mass: 323.09560298
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)c1[nH]c2c(n1)cc(c(c2)C)C.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c1-10-7-14-15(8-11(10)2)19-16(18-14)13-5-3-12(9-17)4-6-13;;/h3-8H,9,17H2,1-2H3,(H,18,19);2*1H
• InChIKey: MWZZPOLYWUUBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride
• Synonyms: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD22196476
• PubChem SID: 164291845
• PubChem CID: 71755603

CALCULATED PROPERTIES

• Acid pKa: 11.980913
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.05550181
• LogD (pH = 7.4): 1.4402632
• Log P: 3.4368854
• Molar Refractivity: 88.6259 cm^3
• Polarizability: 31.943604 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.563

Product Information

• Purity: 95%