2-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 123695
• Molecular Formular: C16H19Cl2N3
• Molecular Mass: 324.24816
• Monoisotopic Mass: 323.09560298
• SMILES: n1(c(nc2c1ccc(c2)N)C)CCc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2CCc1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c1-12-18-15-11-14(17)7-8-16(15)19(12)10-9-13-5-3-2-4-6-13;;/h2-8,11H,9-10,17H2,1H3;2*1H
• InChIKey: MMBOJJYAMRXYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-1-(2-phenylethyl)-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-methyl-1-phenethyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• PubChem SID: 162218048
• PubChem CID: 51051904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4301742
• LogD (pH = 7.4): 2.3650799
• Log P: 2.7904532
• Molar Refractivity: 78.3739 cm^3
• Polarizability: 30.734072 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl