5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine (CED0185617)

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:26 UTC

Update Date

2026-08-18 02:31:01 UTC

SynCED ID

CED0185617

Secondary Accession Numbers

CHEM044448

Identification

Common Name

5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine

Class

Small Molecule

Description

5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine is an organic nitrogen compound with the formula C10H18N2OS and an average molecular weight of 214.33 g/mol. 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This compound has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulphanyl]ethan-1-amine	Generator
5-((2-Aminoethyl)thiomethyl)-N,N-dimethyl-2-furanmethanamine	MeSH
5-ADFM	MeSH

Chemical Formula

C₁₀H₁₈N₂OS

Average Molecular Mass

214.330 g/mol

Monoisotopic Mass

214.114 g/mol

CAS Registry Number

66356-53-4

IUPAC Name

2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine

Traditional Name

2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine

SMILES

CN(C)CC1=CC=C(CSCCN)O1

InChI Identifier

InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3

InChI Key

JFGCGQJHMUYGLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Furan
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Thioether
Sulfenyl compound
Dialkylthioether
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.23 g/L	ALOGPS
logP	0.6	ALOGPS
logP	0.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.67 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016u-9250000000-dbdafeba5d510d25b864	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-9400000000-eb8d52ef3adf35544b10	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r6-9000000000-9f5ce61f4f022a833543	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03mi-9670000000-104053b0677efeba62a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9100000000-683e0355b2507b358342	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-69e8b94d04c8f7710393	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1012.0 Log mg/kg [570:1800]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.517 Applicability Domain 0.727 Statistical Significance 0.0025 Supporting Reference Compounds 406 E-value 19.4623
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 0.727 Statistical Significance 0.0027 Supporting Reference Compounds 234 E-value 20.8636
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P12657	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.44 Applicability Domain 0.727 Statistical Significance 5.00e-05 Supporting Reference Compounds 13 E-value 0.389246
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.481 Statistical Significance 0.0028 Supporting Reference Compounds 98 E-value 21.5642
Click to view 3D structure	Muscarinic acetylcholine receptor M2	Q9ERZ4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.727 Statistical Significance 2.00e-05 Supporting Reference Compounds 6 E-value 0.155698
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.262 Low confidence Statistical Significance 0.3725 Supporting Reference Compounds 593 E-value 2899.96
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.245 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 68 E-value 131.332
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.245 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 31 E-value 56.9856
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.48 Statistical Significance 0.2431 Supporting Reference Compounds 256 E-value 1892.59
Click to view 3D structure	Histamine H2 receptor	P47747	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.48 Statistical Significance 0.0316 Supporting Reference Compounds 45 E-value 246.393
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.444 Statistical Significance 0.2292 Supporting Reference Compounds 201 E-value 1784.3
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.245 Low confidence Statistical Significance 0.7059 Supporting Reference Compounds 825 E-value 5495.69
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.238 Low confidence Statistical Significance 0.1497 Supporting Reference Compounds 150 E-value 1165.56
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.444 Statistical Significance 0.2602 Supporting Reference Compounds 206 E-value 2025.48
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q96FL8	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.48 Statistical Significance 0.0138 Supporting Reference Compounds 35 E-value 107.354
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.262 Low confidence Statistical Significance 0.5362 Supporting Reference Compounds 506 E-value 4173.96
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.238 Low confidence Statistical Significance 0.9162 Supporting Reference Compounds 1245 E-value 7132.23
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.226 Low confidence Statistical Significance 0.9049 Supporting Reference Compounds 1130 E-value 7044.26
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.226 Low confidence Statistical Significance 0.8631 Supporting Reference Compounds 793 E-value 6719.48
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.245 Low confidence Statistical Significance 0.9379 Supporting Reference Compounds 1538 E-value 7301.4
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.229 Low confidence Statistical Significance 0.7072 Supporting Reference Compounds 451 E-value 5505.57
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.262 Low confidence Statistical Significance 0.5138 Supporting Reference Compounds 297 E-value 4000.2
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.229 Low confidence Statistical Significance 0.852 Supporting Reference Compounds 955 E-value 6632.75
Click to view 3D structure	Protein arginine N-methyltransferase 1	Q63009	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.235 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 3 E-value 21.7199
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.205 Low confidence Statistical Significance 0.2938 Supporting Reference Compounds 63 E-value 2287.05