1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine trihydrochloride

• ChemBase ID: 292816
• Molecular Formular: C18H21Cl3N4
• Molecular Mass: 399.74514
• Monoisotopic Mass: 398.08317973
• SMILES: Cl.Cl.Cl.Nc1ccc(cc1)N(c1ccc(N)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N(c1ccc(cc1)N)c1ccc(cc1)N.Cl.Cl.Cl
• InChI: InChI=1S/C18H18N4.3ClH/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;/h1-12H,19-21H2;3*1H
• InChIKey: JGRCHKHVKZFINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine trihydrochloride
• IUPAC Traditional name: 1-N,1-N-bis(4-aminophenyl)benzene-1,4-diamine trihydrochloride
• Synonyms: N1,N1-Bis(4-aminophenyl)benzene-1,4-diamine trihydrochloride

Database IDs

• CAS Number: 114254-48-7
• PubChem SID: 180678347
• PubChem CID: 70700973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6085389
• LogD (pH = 7.4): 2.8051603
• Log P: 2.8080282
• Molar Refractivity: 93.3197 cm^3
• Polarizability: 34.098217 Å^3
• Polar Surface Area: 81.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%