<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 07:11:11 UTC</creation_date>
  <update_date>2026-08-22 07:20:10 UTC</update_date>
  <accession/>
  <common_name>4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline</common_name>
  <class>SmallMolecule</class>
  <description>4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline is an organic compound with the formula C27H26N2O2 and an average molecular weight of 410.52 g/mol. 4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. Within the chemical hierarchy, it is further classified as a benzenoid.

This substance has been identified in or released from seven recorded sources. These sources primarily consist of electrical and electronic equipment, including antennas, coils, magnets, and communication cables or conductors. Additionally, it is associated with superconducting magnets and superconducting coils, as well as two other types of electronic equipment.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline</synonym>
  </synonyms>
  <chemical_formula>C27H26N2O2</chemical_formula>
  <average_molecular_weight>410.517</average_molecular_weight>
  <monisotopic_moleculate_weight>410.199428085</monisotopic_moleculate_weight>
  <iupac_name>4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline</iupac_name>
  <traditional_iupac>4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline</traditional_iupac>
  <cas_registry_number>13080-86-9</cas_registry_number>
  <smiles>CC(C)(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)C1=CC=C(OC2=CC=C(N)C=C2)C=C1</smiles>
  <inchi>InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3</inchi>
  <inchikey>KMKWGXGSGPYISJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Diphenylmethanes</sub_class>
    <direct_parent>Diphenylmethanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Diarylethers</alternative_parent>
      <alternative_parent>Diphenylethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenol ethers</alternative_parent>
      <alternative_parent>Phenoxy compounds</alternative_parent>
      <alternative_parent>Phenylpropanes</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Diaryl ether</substituent>
      <substituent>Diphenylether</substituent>
      <substituent>Diphenylmethane</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenol ether</substituent>
      <substituent>Phenoxy compound</substituent>
      <substituent>Phenylpropane</substituent>
      <substituent>Primary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>6.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>6.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-6.91</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.01e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>5.99</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>4.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>410.517</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>410.199428085</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(C)(C1=CC=C(OC2=CC=C(N)C=C2)C=C1)C1=CC=C(OC2=CC=C(N)C=C2)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C27H26N2O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KMKWGXGSGPYISJ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>70.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>137.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>46.12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>83119</pubchem_compound_id>
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  <chemspider_id>74988</chemspider_id>
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</compound>
