4-(4-amino-2-methylphenyl)-3-methylaniline hydrate dihydrochloride

• ChemBase ID: 121855
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: c1(c2c(cc(cc2)N)C)c(cc(cc1)N)C.Cl.Cl.O
• Canonical SMILES: Nc1ccc(c(c1)C)c1ccc(cc1C)N.O.Cl.Cl
• InChI: InChI=1S/C14H16N2.2ClH.H2O/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2;;;/h3-8H,15-16H2,1-2H3;2*1H;1H2
• InChIKey: OADBOQLKHJKPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2-methylphenyl)-3-methylaniline hydrate dihydrochloride
• IUPAC Traditional name: 4-(4-amino-2-methylphenyl)-3-methylaniline hydrate dihydrochloride
• Synonyms: 2,2'-dimethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride hydrate

Database IDs

• PubChem SID: 162216208
• PubChem CID: 51051856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8760514
• LogD (pH = 7.4): 2.987873
• Log P: 2.9894621
• Molar Refractivity: 70.6774 cm^3
• Polarizability: 27.197186 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl, H2O