1-N,3-N,4-trimethylbenzene-1,3-diamine dihydrochloride

• ChemBase ID: 240461
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: c1(cc(NC)ccc1C)NC.Cl.Cl
• Canonical SMILES: CNc1ccc(c(c1)NC)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-7-4-5-8(10-2)6-9(7)11-3;;/h4-6,10-11H,1-3H3;2*1H
• InChIKey: WWMVVFRJYQHSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N,4-trimethylbenzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: 1-N,3-N,4-trimethylbenzene-1,3-diamine dihydrochloride
• Synonyms: 1-N,3-N,4-trimethylbenzene-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD22392150
• PubChem SID: 164296371
• PubChem CID: 71756561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1619631
• LogD (pH = 7.4): 1.4275666
• Log P: 1.4322234
• Molar Refractivity: 51.4868 cm^3
• Polarizability: 18.070868 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%