4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 121268
• Molecular Formular: C16H19Cl2N3
• Molecular Mass: 324.24816
• Monoisotopic Mass: 323.09560298
• SMILES: n1c([nH]c2c1cc(cc2)C)CCc1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12;;/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19);2*1H
• InChIKey: UCSQPLZREMHTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 4-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]aniline dihydrochloride
• Synonyms: 4-(2-(5-methyl-1H-benzo[d]imidazol-2-yl)ethyl)aniline dihydrochloride

Database IDs

• PubChem SID: 162215621
• PubChem CID: 71308081

CALCULATED PROPERTIES

• Acid pKa: 12.828737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3245285
• LogD (pH = 7.4): 3.282574
• Log P: 3.3459725
• Molar Refractivity: 78.4737 cm^3
• Polarizability: 30.742546 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl