p-N,N-Dimethylaminophenethanol (CED0189699)

Record Information

Version

1.0

Creation Date

2016-05-22 07:03:57 UTC

Update Date

2026-08-18 01:33:08 UTC

SynCED ID

CED0189699

Secondary Accession Numbers

CHEM020393

Identification

Common Name

p-N,N-Dimethylaminophenethanol

Class

Small Molecule

Description

p-N,N-Dimethylaminophenethanol is an organic nitrogen compound with the formula C10H15NO and an average molecular weight of 165.24 g/mol. p-N,N-Dimethylaminophenethanol belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in or released from one recorded source, which is building and construction ladders.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅NO

Average Molecular Mass

165.236 g/mol

Monoisotopic Mass

165.115 g/mol

CAS Registry Number

50438-75-0

IUPAC Name

2-[4-(dimethylamino)phenyl]ethan-1-ol

Traditional Name

2-[4-(dimethylamino)phenyl]ethanol

SMILES

CN(C)C1=CC=C(CCO)C=C1

InChI Identifier

InChI=1S/C10H15NO/c1-11(2)10-5-3-9(4-6-10)7-8-12/h3-6,12H,7-8H2,1-2H3

InChI Key

CDTPAAZQBPSVGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Aniline or substituted anilines
Dialkylarylamine
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	36.1 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.6	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	5.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.06 m³·mol⁻¹	ChemAxon
Polarizability	19.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-0900000000-8e103d230460d8d16ecf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-1cf7d88236c352bbafa2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kft-2900000000-6c083a86271ea38bbd32	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-966d78a0fd5dfec8f6b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03e9-0900000000-782942e2542d803e52e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0frw-3900000000-d704c7dd819f580af0bf	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1303.0 Log mg/kg [730:2300]	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
CEDs000498	Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.	Building & Construction	PubChem
CEDs000511	Conductors 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 Equipment	PubChem
CEDs000519	Electrodes?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 Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000689	Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.	Building & Construction	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

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	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.52 Statistical Significance 0.0161 Supporting Reference Compounds 472 E-value 125.104
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.52 Statistical Significance 0.0033 Supporting Reference Compounds 55 E-value 25.9238
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.52 Statistical Significance 0.0031 Supporting Reference Compounds 68 E-value 23.9776
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.52 Statistical Significance 0.0035 Supporting Reference Compounds 60 E-value 27.0137
Click to view 3D structure	Deoxyribonuclease-1	P24855	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.324 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.324 Statistical Significance 0.059 Supporting Reference Compounds 553 E-value 459.077
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.303 Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.3122
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.31 Statistical Significance 0.0825 Supporting Reference Compounds 497 E-value 642.256
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.333 Statistical Significance 0.0058 Supporting Reference Compounds 63 E-value 45.1525
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 2	Q8BJ56	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.286 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 2 E-value 10.7432
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.419 Statistical Significance 0.0575 Supporting Reference Compounds 407 E-value 447.867
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 2 E-value 9.18621
Click to view 3D structure	Histone deacetylase 2	Q92769	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.302 Statistical Significance 0.0638 Supporting Reference Compounds 307 E-value 496.756
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.419 Statistical Significance 0.0572 Supporting Reference Compounds 372 E-value 445.22
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.419 Statistical Significance 0.051 Supporting Reference Compounds 332 E-value 396.875
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.324 Statistical Significance 0.0749 Supporting Reference Compounds 506 E-value 582.857
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.52 Statistical Significance 0.0275 Supporting Reference Compounds 215 E-value 213.93
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.324 Statistical Significance 0.0865 Supporting Reference Compounds 487 E-value 673.474
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.419 Statistical Significance 0.0523 Supporting Reference Compounds 242 E-value 407.307
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.419 Statistical Significance 0.028 Supporting Reference Compounds 151 E-value 218.134
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.419 Statistical Significance 0.0168 Supporting Reference Compounds 78 E-value 130.942
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.419 Statistical Significance 0.0343 Supporting Reference Compounds 193 E-value 266.867
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.419 Statistical Significance 0.0292 Supporting Reference Compounds 157 E-value 227.164
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.419 Statistical Significance 0.0197 Supporting Reference Compounds 64 E-value 153.129
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.419 Statistical Significance 0.0434 Supporting Reference Compounds 172 E-value 338.021