4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline (CED0129990)

Record Information

Version

1.0

Creation Date

2016-05-22 07:11:11 UTC

Update Date

2026-08-22 07:20:10 UTC

Accession Number

CHEM020523

Identification

Common Name

4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline

Class

Small Molecule

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.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆N₂O₂

Average Molecular Mass

410.517 g/mol

Monoisotopic Mass

410.199 g/mol

CAS Registry Number

13080-86-9

IUPAC Name

4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline

Traditional Name

4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline

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

InChI Identifier

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 Key

KMKWGXGSGPYISJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Diphenylether
Diaryl ether
Phenylpropane
Aniline or substituted anilines
Phenol ether
Phenoxy compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	6.18	ALOGPS
logP	5.99	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.2 m³·mol⁻¹	ChemAxon
Polarizability	46.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000900000-3096fb21ab1a4047121f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0011900000-ede63bb962358d2e5531	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-4298000000-d8da5bd486a9e40cc92b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-343e318b9c4bfdca75f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0001900000-b53064ba422d3d4f5af7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-9825000000-f4d0a1ec4a84cfe22d1d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
233.0	Log mg/kg	[130:410]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
630	Toys	Recreation & sports surfaces	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	27.4029
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	27.4029
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	72.9447
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	260.016
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	247.716
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	1115.5
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1246.37
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	3172.82
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	226.308
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1981.03
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	4672.04
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	4189.69
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	3903.75
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 3	O43781	Humans	Predicted (SEA)	2962.32
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 4	Q9NR20	Humans	Predicted (SEA)	3066.64
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	144.8
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	1060.54
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	6246.31
Click to view 3D structure	Glutathione reductase	P70619	Rattus norvegicus	Predicted (SEA)	0.934191
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	32.6967
Click to view 3D structure	Trace amine-associated receptor 5	O14804	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	3453.47
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	6531.71
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	2451.63