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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:15:26 UTC

Update Date

2016-11-09 01:23:08 UTC

Accession Number

CHEM044448

Identification

Common Name

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

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016u-9250000000-dbdafeba5d510d25b864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-9400000000-eb8d52ef3adf35544b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r6-9000000000-9f5ce61f4f022a833543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03mi-9670000000-104053b0677efeba62a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-683e0355b2507b358342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-69e8b94d04c8f7710393	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

162203

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine (CHEM044448)

Structure for CHEM044448: 5-[[(2-aminoethyl)thio]methyl]-N,N-dimethyl-2-furfurylamine