(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile (CED0097216)

Record Information
Version1.0
Creation Date2026-04-06 09:51:45 UTC
Update Date2026-08-31 04:14:35 UTC
Accession NumberCHEM122155
Identification
Common Name(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
ClassSmall Molecule
Description
(2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile belongs to the phenylbutylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C25H34N2O3 and an average molecular weight of 410.50 g/mol. The compound is found in or released from 13 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with batteries, capacitors, cell phones, printed circuit boards, and wires and cables, among one other source. In the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging within the food, food processing and cookware sector, as well as in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is identified in lubricants used in both industrial manufacturing and chemical processing, as well as in the energy, oil and gas sector. One other sector is also recorded. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC25H34N2O3
Average Molecular MassNot Available
Monoisotopic Mass410.257 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)[C@@](CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=CC=C2)OC
InChI IdentifierInChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1
InChI KeyIQVLXQZAOGCLEE-RUZDIDTESA-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)382.24
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)105.953
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)657.826
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)274.963
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)441.716
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)177.574
Click to view 3D structureBeta-1 adrenergic receptorP34971Mus musculusPredicted (SEA)12.2223
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)167.687
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)124.637
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)369.083
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)369.472
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase structureClick to view 3D structure3-beta-hydroxysteroid-Delta(8),Delta(7)-isomeraseQ15125HumansPredicted (SEA)23.744
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)3.81461
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)39.0803
Click to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1SQ02485Rattus norvegicusPredicted (SEA)0.155698
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)186.293
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)276.676
Multidrug resistance-associated protein 1 structureClick to view 3D structureMultidrug resistance-associated protein 1P33527HumansPredicted (SEA)9.809
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)234.482
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)179.053
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)221.87
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)234.638
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)102.995
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)217.666
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)966.187
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available