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

• ChemBase ID: 123824
• Molecular Formular: C18H23Cl2N3
• Molecular Mass: 352.30132
• Monoisotopic Mass: 351.12690311
• SMILES: n1c(n(c2c1cc(cc2)N)CCc1ccccc1)C(C)C.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2CCc1ccccc1)C(C)C.Cl.Cl
• InChI: InChI=1S/C18H21N3.2ClH/c1-13(2)18-20-16-12-15(19)8-9-17(16)21(18)11-10-14-6-4-3-5-7-14;;/h3-9,12-13H,10-11,19H2,1-2H3;2*1H
• InChIKey: SIUZDJJKAZAJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218177
• PubChem CID: 51051917

CALCULATED PROPERTIES

• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7198126
• LogD (pH = 7.4): 3.7388973
• Log P: 4.033975
• Molar Refractivity: 87.5753 cm^3
• Polarizability: 34.427597 Å^3

PROPERTIES

Product Information

• Salt Data: 2 HCl