N'-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]propane-1,3-diamine (CED0277256)

Record Information
Version1.0
Creation Date2026-08-30 05:03:25 UTC
Update Date2026-08-30 05:03:25 UTC
SynCED IDCED0277256
Secondary Accession Numbers
  • CHEM322532
Identification
Common NameN'-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]propane-1,3-diamine
ClassSmall Molecule
Description
N'-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]propane-1,3-diamine is a chemical compound with the formula C21H22F3N3O2 and an average molecular weight of 405.40 g/mol. This substance has been found in or released from one recorded source: electrical and electronic equipment, specifically electric hearing aids.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H22F3N3O2
Average Molecular MassNot Available
Monoisotopic Mass405.166 g/mol
CAS Registry Number955995-48-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F
InChI IdentifierInChI=1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
InChI KeyPPRRJSWOEFBRDQ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
952.0 Log mg/kg [540:1700]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
Exposure Sources
Source IDSourceSectorReference
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000620Card Games?Card games often utilize synthetic materials for playing cards and associated gaming equipment, which may contain various chemicals such as polyvinyl chloride (PVC), plastics, and dyes.Recreation & sports surfacesPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
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
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary 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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.338
Statistical Significance
0.1001
Supporting Reference Compounds
927
E-value
779.349
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.338
Statistical Significance
0.1275
Supporting Reference Compounds
1130
E-value
992.967
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.314
Statistical Significance
0.1392
Supporting Reference Compounds
1301
E-value
1083.35
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.315
Statistical Significance
0.1592
Supporting Reference Compounds
1660
E-value
1239.44
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.315
Statistical Significance
0.124
Supporting Reference Compounds
1017
E-value
965.564
STE20-like serine/threonine-protein kinase structureClick to view 3D structureSTE20-like serine/threonine-protein kinaseQ9H2G2HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.314
Statistical Significance
0.0904
Supporting Reference Compounds
515
E-value
703.523
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.314
Statistical Significance
0.1273
Supporting Reference Compounds
782
E-value
991.332
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.315
Statistical Significance
0.1339
Supporting Reference Compounds
934
E-value
1042.79
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.315
Statistical Significance
0.114
Supporting Reference Compounds
668
E-value
887.325
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.314
Statistical Significance
0.1281
Supporting Reference Compounds
785
E-value
996.937
Tyrosine-protein kinase SYK structureClick to view 3D structureTyrosine-protein kinase SYKP43405HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.314
Statistical Significance
0.1117
Supporting Reference Compounds
625
E-value
869.42
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.314
Statistical Significance
0.1567
Supporting Reference Compounds
1158
E-value
1219.66
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.314
Statistical Significance
0.1238
Supporting Reference Compounds
721
E-value
963.851
Mitogen-activated protein kinase kinase kinase 20 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase 20Q9NYL2HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.314
Statistical Significance
0.0941
Supporting Reference Compounds
521
E-value
732.328
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.314
Statistical Significance
0.1146
Supporting Reference Compounds
705
E-value
891.996
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.314
Statistical Significance
0.1169
Supporting Reference Compounds
674
E-value
910.369
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1623
Supporting Reference Compounds
961
E-value
1263.57
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1355
Supporting Reference Compounds
758
E-value
1054.78
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1429
Supporting Reference Compounds
798
E-value
1112.62
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1688
Supporting Reference Compounds
1022
E-value
1313.86
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.13
Supporting Reference Compounds
797
E-value
1011.96
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1301
Supporting Reference Compounds
779
E-value
1012.74
Ribosomal protein S6 kinase beta-1 structureClick to view 3D structureRibosomal protein S6 kinase beta-1P23443HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.314
Statistical Significance
0.1106
Supporting Reference Compounds
590
E-value
861.324
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.315
Statistical Significance
0.1595
Supporting Reference Compounds
996
E-value
1241.77
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.314
Statistical Significance
0.1593
Supporting Reference Compounds
1010
E-value
1239.83
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available