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

• ChemBase ID: 30437
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c(n(c2c1cc(cc2)N)C)C(C)C.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C(C)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-7(2)11-13-9-6-8(12)4-5-10(9)14(11)3;;/h4-7H,12H2,1-3H3;2*1H
• InChIKey: XKIMFGUHEXUGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-isopropyl-1-methyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Isopropyl-1-methyl-1H-benzoimidazol-5-ylamine dihydrochloride; 2-isopropyl-1-methyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD03872215
• PubChem SID: 160993744
• PubChem CID: 44630884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.700252
• LogD (pH = 7.4): 1.7121265
• Log P: 2.020841
• Molar Refractivity: 58.2077 cm^3
• Polarizability: 23.021027 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl