4-[4-(4-aminophenoxy)phenoxy]aniline

• ChemBase ID: 293981
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C18H16N2O2/c19-13-1-5-15(6-2-13)21-17-9-11-18(12-10-17)22-16-7-3-14(20)4-8-16/h1-12H,19-20H2
• InChIKey: JCRRFJIVUPSNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-aminophenoxy)phenoxy]aniline
• IUPAC Traditional name: 4-[4-(4-aminophenoxy)phenoxy]aniline
• Synonyms: 1,4-Bis(4-aminophenoxy)benzene

Database IDs

• CAS Number: 3491-12-1; 3491/12/1
• MDL Number: MFCD00039153
• PubChem SID: 180679512
• PubChem CID: 19012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2726996
• LogD (pH = 7.4): 3.3154097
• Log P: 3.3159683
• Molar Refractivity: 87.9404 cm^3
• Polarizability: 33.275238 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%