2-ethyl-1-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 24214
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c(n(c2c1cc(cc2)N)C)CC.Cl.Cl
• Canonical SMILES: CCc1nc2c(n1C)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-3-10-12-8-6-7(11)4-5-9(8)13(10)2;;/h4-6H,3,11H2,1-2H3;2*1H
• InChIKey: IVPRVTXYJCQXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-ethyl-1-methyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Ethyl-1-methyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD07179563
• PubChem SID: 160987521
• PubChem CID: 17336796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13296199
• LogD (pH = 7.4): 1.105931
• Log P: 1.4778547
• Molar Refractivity: 53.6332 cm^3
• Polarizability: 21.174498 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