NAV

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

Identification

Generic Name
2,5-Dimethoxy-4-(n)-propylthiophenethylamine
DrugBank Accession Number
DB01458
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 255.38
Monoisotopic: 255.129300094
Chemical Formula
C13H21NO2S
Synonyms
  • 2,5-dimethoxy-4-propylthiophenethylamine
External IDs
  • J1.017.005B
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
24728635
PubChem Substance
46506237
ChemSpider
21106233
ChEMBL
CHEMBL126432
ZINC
ZINC000002513913

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-001i-9170000000-cdd6ebef2ea498c40bbe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-d7b2edc1467c1a582544
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3090000000-4d3bd3fc7e7dc2b55812
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f9t-3960000000-74131390f2198168a9b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03y1-3920000000-1c3501bd97784d3de705
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-9400000000-9fd70108837799e7dd38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-017j-9700000000-ef5fda3e2324b77137ef
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.1806
predicted
DeepCCS 1.0 (2019)
[M+H]+154.5386
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.91423
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51