ContaminantDB: 2,5-DimethoxyAmphetamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:47:03 UTC

Update Date

2016-11-09 01:23:25 UTC

Accession Number

CHEM045881

Identification

Common Name

2,5-DimethoxyAmphetamine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Dimethoxyamphetamine hydrochloride, (S)-isomer	MeSH
2,5-Dimethoxyamphetamine hydrochloride	MeSH
2,5-Dimethoxyamphetamine hydrochloride, (R)-isomer	MeSH
2,5-Dimethoxyamphetamine, (+-)-isomer	MeSH
1-(2,5-Dimethoxyphenyl)-2-aminopropane	MeSH
2,5-Dimethoxyamphetamine, (S)-isomer	MeSH
2,5-Dimethoxyamphetamine hydrochloride (+-)-isomer	MeSH
2,5-Dimethoxyamphetamine sulfate(2:1)	MeSH
2,5-Dimethoxyamphetamine, (R)-isomer	MeSH
2,5-Dimethoxyamphetamine oxalate(1:1), (+-)-isomer	MeSH

Chemical Formula

C₁₁H₁₇NO₂

Average Molecular Mass

195.258 g/mol

Monoisotopic Mass

195.126 g/mol

CAS Registry Number

2801-68-5

IUPAC Name

1-(2,5-dimethoxyphenyl)propan-2-amine

Traditional Name

2,5-dimethoxyamphetamine

SMILES

COC1=CC(CC(C)N)=C(OC)C=C1

InChI Identifier

InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3

InChI Key

LATVFYDIBMDBSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Dimethoxybenzene
P-dimethoxybenzene
Phenylpropane
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Ether
Primary amine
Organic nitrogen compound
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.25 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.49	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	9.91	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	4	ChemAxon
Refractivity	56.63 m³·mol⁻¹	ChemAxon
Polarizability	22 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9300000000-c1b8e7487d61e4cb8605	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-5900000000-715071e79ec398c271f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-850d4c09c591777b0566	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1900000000-2d336d1ccca8bad3a3e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvn-4900000000-2487d52baffde3abd99f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-038b0876b4e92a6788aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-0900000000-d0b19773e9cbafbdc5cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vk-1900000000-b6eae77bf2b577416852	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

DB01465

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

Dimethoxyamphetamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

62787

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

2,5-DimethoxyAmphetamine (CHEM045881)

Structure for CHEM045881: 2,5-DimethoxyAmphetamine