Identification
- Generic Name
- 2,5-Dimethoxy-4-(n)-propylthiophenethylamine
- DrugBank Accession Number
- DB01458
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for 2,5-Dimethoxy-4-(n)-propylthiophenethylamine (DB01458)
- Weight
- Average: 255.38
Monoisotopic: 255.129300094 - Chemical Formula
- C13H21NO2S
- Synonyms
- 2,5-dimethoxy-4-propylthiophenethylamine
- External IDs
- J1.017.005B
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 2-arylethylamine / Alkyl aryl ether / Alkylarylthioether / Amine / Anisole / Aralkylamine / Aromatic homomonocyclic compound / Aryl thioether / Dimethoxybenzene / Ether show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TJG366J9BA
- CAS number
- 207740-26-9
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24728635
- PubChem Substance
- 46506237
- ChemSpider
- 21106233
- ChEMBL
- CHEMBL126432
- ZINC
- ZINC000002513913
Clinical Trials
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
Property Value Source Water Solubility 0.101 mg/mL ALOGPS logP 2.78 ALOGPS logP 2.48 Chemaxon logS -3.4 ALOGPS pKa (Strongest Basic) 9.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 44.48 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 74.29 m3·mol-1 Chemaxon Polarizability 29.58 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 - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51