1-N-methylbenzene-1,4-diamine dihydrochloride

• ChemBase ID: 286808
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: Nc1ccc(NC)cc1.Cl.Cl
• Canonical SMILES: CNc1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-9-7-4-2-6(8)3-5-7;;/h2-5,9H,8H2,1H3;2*1H
• InChIKey: BXCWUHLEFQDLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methylbenzene-1,4-diamine dihydrochloride
• IUPAC Traditional name: N-methyl-1,4-benzenediamine dihydrochloride
• Synonyms: N1-Methylbenzene-1,4-diamine dihydrochloride

Database IDs

• CAS Number: 5395-70-0
• PubChem SID: 180672339
• PubChem CID: 79373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5323707
• LogD (pH = 7.4): 0.5484882
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.458737 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%