2,5-Dimethoxy-4-(n)-propylthiophenethylamine

Identification

Name
2,5-Dimethoxy-4-(n)-propylthiophenethylamine
Accession Number
DB01458
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
  • 2,5-dimethoxy-4-propylthiophenethylamine
External IDs
J1.017.005B
Categories
Not Available
UNII
TJG366J9BA
CAS number
207740-26-9
Weight
Average: 255.38
Monoisotopic: 255.129300094
Chemical Formula
C13H21NO2S
InChI Key
OLEVEPDJOFPJTF-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3
IUPAC Name
2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine
SMILES
CCCSC1=CC(OC)=C(CCN)C=C1OC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24728635
PubChem Substance
46506237
ChemSpider
21106233
ChEMBL
CHEMBL126432

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.101 mg/mLALOGPS
logP2.78ALOGPS
logP2.48ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity74.29 m3·mol-1ChemAxon
Polarizability29.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Methoxybenzenes
Direct Parent
Dimethoxybenzenes
Alternative Parents
Phenethylamines / Thiophenol ethers / Phenoxy compounds / Anisoles / 2-arylethylamines / Aralkylamines / Alkylarylthioethers / Alkyl aryl ethers / Sulfenyl compounds / Monoalkylamines
show 1 more
Substituents
P-dimethoxybenzene / Dimethoxybenzene / Phenethylamine / Phenoxy compound / Aryl thioether / Anisole / 2-arylethylamine / Phenol ether / Thiophenol ether / Alkyl aryl ether
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:01