3-(Dimethylamino)-2,6-bis(1,1-dimethylethyl)-p-cresol (CED0059298)

Record Information

Version

1.0

Creation Date

2026-04-03 23:01:53 UTC

Update Date

2026-05-20 19:34:22 UTC

SynCED ID

CED0059298

Secondary Accession Numbers

CHEM068902

Identification

Common Name

3-(Dimethylamino)-2,6-bis(1,1-dimethylethyl)-p-cresol

Class

Small Molecule

Description

3-(Dimethylamino)-2,6-bis(1,1-dimethylethyl)-p-cresol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C17H29N1O1 and an average molecular weight of 263.43 g/mol.

Contaminant Type

Tertiary butyl phenols

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₉N₁O₁

Average Molecular Mass

263.425 g/mol

Monoisotopic Mass

263.225 g/mol

CAS Registry Number

34869-49-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C)C1=C(C(O)=C(C=C1C)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C17H29NO/c1-11-10-12(16(2,3)4)15(19)13(17(5,6)7)14(11)18(8)9/h10,19H,1-9H3

InChI Key

MOGAVOOFUGWHHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aminophenol
M-aminophenol
P-cresol
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Phenol
Toluene
Tertiary amine
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
830.0 Log mg/kg [470:1500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000491		Industrial manufacturing & chemical processing	Not Available
CEDs000555	Bleaching 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 products	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.362 Statistical Significance 0.5155 Supporting Reference Compounds 686 E-value 4013.36
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.362 Statistical Significance 0.3556 Supporting Reference Compounds 365 E-value 2768.55
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.362 Statistical Significance 0.4019 Supporting Reference Compounds 376 E-value 3128.92
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.467 Statistical Significance 0.0162 Supporting Reference Compounds 29 E-value 126.194
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.362 Statistical Significance 0.4526 Supporting Reference Compounds 337 E-value 3523.14
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.362 Statistical Significance 0.5294 Supporting Reference Compounds 536 E-value 4121.03
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.362 Statistical Significance 0.3997 Supporting Reference Compounds 266 E-value 3111.94
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.362 Statistical Significance 0.4245 Supporting Reference Compounds 297 E-value 3304.39
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.362 Statistical Significance 0.8694 Supporting Reference Compounds 1130 E-value 6768.44
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.367 Statistical Significance 0.0022 Supporting Reference Compounds 15 E-value 16.9711
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.362 Statistical Significance 0.7348 Supporting Reference Compounds 955 E-value 5720.13
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.362 Statistical Significance 0.4835 Supporting Reference Compounds 386 E-value 3763.7
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.362 Statistical Significance 0.732 Supporting Reference Compounds 823 E-value 5698.87
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.362 Statistical Significance 0.5089 Supporting Reference Compounds 340 E-value 3962.14
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.354 Statistical Significance 0.7591 Supporting Reference Compounds 953 E-value 5909.22
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.314 Statistical Significance 0.3216 Supporting Reference Compounds 146 E-value 2503.94
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.271 Low confidence Statistical Significance 0.506 Supporting Reference Compounds 315 E-value 3939.33
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.35 Statistical Significance 0.0041 Supporting Reference Compounds 78 E-value 31.6068
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.333 Statistical Significance 0.0019 Supporting Reference Compounds 43 E-value 15.1027
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.35 Statistical Significance 0.008 Supporting Reference Compounds 136 E-value 61.968
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.31 Statistical Significance 0.0362 Supporting Reference Compounds 201 E-value 281.581
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.362 Statistical Significance 0.1648 Supporting Reference Compounds 487 E-value 1283.27
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.367 Statistical Significance 0.0889 Supporting Reference Compounds 128 E-value 692.391
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.298 Low confidence Statistical Significance 0.0761 Supporting Reference Compounds 106 E-value 592.666
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.467 Statistical Significance 0.3109 Supporting Reference Compounds 472 E-value 2420.18