4-(4-amino-2,5-dimethoxyphenyl)-2,5-dimethoxyaniline hydrochloride

• ChemBase ID: 266914
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1(c2c(cc(c(c2)OC)N)OC)c(cc(c(c1)OC)N)OC.Cl
• Canonical SMILES: COc1cc(N)c(cc1c1cc(OC)c(cc1OC)N)OC.Cl
• InChI: InChI=1S/C16H20N2O4.ClH/c1-19-13-7-11(17)15(21-3)5-9(13)10-6-16(22-4)12(18)8-14(10)20-2;/h5-8H,17-18H2,1-4H3;1H
• InChIKey: USUXMZHZSXVJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2,5-dimethoxyphenyl)-2,5-dimethoxyaniline hydrochloride
• IUPAC Traditional name: 4-(4-amino-2,5-dimethoxyphenyl)-2,5-dimethoxyaniline hydrochloride
• Synonyms: 4-(4-amino-2,5-dimethoxyphenyl)-2,5-dimethoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD16040093
• PubChem SID: 164322824
• PubChem CID: 47002871

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3176143
• LogD (pH = 7.4): 1.3317516
• Log P: 1.3319342
• Molar Refractivity: 86.4478 cm^3
• Polarizability: 33.62005 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 1.055

Product Information

• Purity: 95%