4-(4-amino-2-methoxyphenyl)-2-methoxyaniline

• ChemBase ID: 11648
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c2cc(c(cc2)N)OC)c(cc(cc1)N)OC
• Canonical SMILES: COc1cc(N)ccc1c1ccc(c(c1)OC)N
• InChI: InChI=1S/C14H16N2O2/c1-17-13-8-10(15)4-5-11(13)9-3-6-12(16)14(7-9)18-2/h3-8H,15-16H2,1-2H3
• InChIKey: PLFGCBZJCDMIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2-methoxyphenyl)-2-methoxyaniline
• IUPAC Traditional name: 4-(4-amino-2-methoxyphenyl)-2-methoxyaniline
• Synonyms: 2,3'-Dimethoxy-biphenyl-4,4'-diamine

Database IDs

• MDL Number: MFCD03446663
• PubChem SID: 160974955
• PubChem CID: 795669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6166486
• LogD (pH = 7.4): 1.64688
• Log P: 1.6472768
• Molar Refractivity: 73.5214 cm^3
• Polarizability: 28.606993 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false