N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine (CED0056520)

Record Information
Version1.0
Creation Date2016-05-22 04:58:49 UTC
Update Date2026-08-20 01:00:05 UTC
SynCED IDCED0056520
Secondary Accession Numbers
  • CHEM018095
Identification
Common NameN-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine
ClassSmall Molecule
Description
N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine is an organic compound with the formula C18H24N2 and an average molecular weight of 268.40 g/mol. N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. It is further categorized under the superclass of organic nitrogen compounds and the class of organonitrogen compounds. This substance has been found in or released from three recorded sources, specifically electrical and electronic equipment including antennas, magnets, and power cables.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H24N2
Average Molecular Mass268.404 g/mol
Monoisotopic Mass268.194 g/mol
CAS Registry Number61931-82-6
IUPAC NameN1-(4-methylpentan-2-yl)-N1-phenylbenzene-1,4-diamine
Traditional NameN1-(4-methylpentan-2-yl)-N1-phenylbenzene-1,4-diamine
SMILESCC(C)CC(C)N(C1=CC=CC=C1)C1=CC=C(N)C=C1
InChI IdentifierInChI=1S/C18H24N2/c1-14(2)13-15(3)20(17-7-5-4-6-8-17)18-11-9-16(19)10-12-18/h4-12,14-15H,13,19H2,1-3H3
InChI KeyKZTCAXCBXSIQSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAlkyldiarylamines
Alternative Parents
Substituents
  • Alkyldiarylamine
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.82ALOGPS
logP4.84ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)5.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.98 m³·mol⁻¹ChemAxon
Polarizability32.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-0090000000-6d583db7b6af5e0c3ac5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0i09-3290000000-8a6e67338cf4242bec75Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ap0-9510000000-ffb17dd885ce45d1157eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-8e1963ccc39aa220268eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1190000000-7faeb03a3bb64e413cf6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9620000000-874bc8dd2c6ced0478bdNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
584.0 Log mg/kg [330:1000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
miscarriageElevated in Urine InincreaseA natural death of an embryo or fetus before it is able to survive independently.PMC13251783
nervous system disorderAssociated With?Not AvailableNot AvailablePMC12567608
metabolic dysfunction-associated steatotic liver diseaseAssociated With?Not AvailableNot AvailablePMC13292384
Exposure Sources
Source IDSourceSectorReference
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC13292384 , PMC13292384
CEDs000018Indoor dust?Indoor dust is a complex mixture of particles that accumulates in indoor environments, consisting of materials such as skin flakes, hair, textile fibers, and particles from outdoor sources.Air, dust & atmospheric transportPMC12567608 , PMC12567608
CEDs000020Outdoor dust?Outdoor dust can serve as a significant vector for synthetic chemical contamination in the environment.Air, dust & atmospheric transportPMC12567608
CEDs000060Road dust?Road dust is a complex mixture of particulate matter that accumulates on roadways and can become a significant source of synthetic chemical contamination.Automotive & urban infrastructurePMC13292384
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC12567608
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00877Soil MatricesAgriculture & land managementPMC12567608
CEDs01152Food ChainFood, food processing & cookwarePMC12567608 , PMC13093857
CEDs01154Human MilkFood, food processing & cookwarePMC13292384
CEDs01208FruitFood, food processing & cookwarePMC13292384
CEDs01235Leafy VegetablesFood, food processing & cookwarePMC13292384
CEDs01274Infant FormulaFood, food processing & cookwarePMC13292384 , PMC13292384
CEDs01316VegetableFood, food processing & cookwarePMC13292384
CEDs01882RubberIndustrial manufacturing & chemical processingPMC12695562
CEDs01888Rubber ProductsIndustrial manufacturing & chemical processingPMC12567608
CEDs02255WaterAquatic systems & sedimentsPMC13211082 , PMC13211082
CEDs02260Aquatic SystemsAquatic systems & sedimentsPMC11097632 , PMC13093857
CEDs02264SedimentAquatic systems & sedimentsPMC13292384 , PMC12567608
CEDs02276Aquatic EnvironmentAquatic systems & sedimentsPMC12567608
CEDs02460Aquatic MatricesAquatic systems & sedimentsPMC12567608
CEDs02589AirAir, dust & atmospheric transportPMC12567608 , PMC12567608
CEDs02590DustAir, dust & atmospheric transportPMC12567608 , PMC12567608
CEDs02592PM2.5Air, dust & atmospheric transportPMC12567608 , PMC12567608
CEDs02603AtmosphericAir, dust & atmospheric transportPMC12567608
CEDs02611RainwaterAir, dust & atmospheric transportPMC12567608
CEDs02625Dust SamplesAir, dust & atmospheric transportPMC11097632
CEDs02629PM10Air, dust & atmospheric transportPMC12567608
CEDs02638Airborne ParticulatesAir, dust & atmospheric transportPMC12567608 , PMC12567608
CEDs02679Fine Particulate MatterAir, dust & atmospheric transportPMC12567608
CEDs02969FuelEnergy, oil & gasPMC8705830
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC12567608
CEDs03269TiresAutomotive & urban infrastructurePMC11097632 , PMC13109286
CEDs03284TyresAutomotive & urban infrastructurePMC13251783
CEDs03286TireAutomotive & urban infrastructurePMC12810383
CEDs03314Tire Wear ParticlesAutomotive & urban infrastructurePMC12567608 , PMC12567608
CEDs03315Urban AtmospheresAutomotive & urban infrastructurePMC12567608
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.294 Low confidence
Statistical Significance
0.2074
Supporting Reference Compounds
507
E-value
1614.9
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0259
Supporting Reference Compounds
18
E-value
201.552
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.306
Statistical Significance
0.2235
Supporting Reference Compounds
593
E-value
1740.09
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.268 Low confidence
Statistical Significance
0.3104
Supporting Reference Compounds
823
E-value
2416.44
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.268 Low confidence
Statistical Significance
0.2739
Supporting Reference Compounds
686
E-value
2132.29
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0838
Supporting Reference Compounds
167
E-value
652.065
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0933
Supporting Reference Compounds
173
E-value
726.489
Neprilysin structureClick to view 3D structureNeprilysinQ61391Mus musculusPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0237
Supporting Reference Compounds
3
E-value
184.736
Proteasome subunit beta type-5 structureClick to view 3D structureProteasome subunit beta type-5P28074HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0632
Supporting Reference Compounds
72
E-value
492.163
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.306
Statistical Significance
0.0086
Supporting Reference Compounds
18
E-value
67.2617
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.306
Statistical Significance
0.0323
Supporting Reference Compounds
203
E-value
251.297
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.306
Statistical Significance
0.0077
Supporting Reference Compounds
63
E-value
60.0218
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.484
Statistical Significance
0.0073
Supporting Reference Compounds
104
E-value
56.5964
Cytosol aminopeptidase structureClick to view 3D structureCytosol aminopeptidaseP00727Bos taurusPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0125
Supporting Reference Compounds
1
E-value
97.078
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.294 Low confidence
Statistical Significance
0.1884
Supporting Reference Compounds
955
E-value
1466.76
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.306
Statistical Significance
0.0648
Supporting Reference Compounds
297
E-value
504.774
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.306
Statistical Significance
0.0025
Supporting Reference Compounds
18
E-value
19.3845
Click to view 3D structureLeucine--tRNA ligaseQ2FXH2Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
1
E-value
51.8476
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.271 Low confidence
Statistical Significance
0.022
Supporting Reference Compounds
40
E-value
171.58
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.282 Low confidence
Statistical Significance
0.4522
Supporting Reference Compounds
1498
E-value
3520.73
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.292 Low confidence
Statistical Significance
0.007
Supporting Reference Compounds
8
E-value
54.5723
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.306
Statistical Significance
0.1134
Supporting Reference Compounds
380
E-value
882.499
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.306
Statistical Significance
0.1368
Supporting Reference Compounds
451
E-value
1065.21
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0385
Supporting Reference Compounds
42
E-value
299.486
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0678
Supporting Reference Compounds
141
E-value
527.896
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID93335
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available