2,5-dimethoxy-4-bromoamphetamine (CHEM043726)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:12:24 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043726
Identification
Common Name2,5-dimethoxy-4-bromoamphetamine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethoxy-4-bromoamphetamine, (+-)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, (S)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrobromide, (+-)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrobromide, (R)-isomerMeSH
4-DOBMeSH
4-bromo-2,5-DimethoxyphenylisopropylamineMeSH
1-(4-bromo-2,5-Dimethoxyphenyl)-2-aminopropaneMeSH
2,5-Dimethoxy-(4-bromo)phenylisopropylamineMeSH
2,5-Dimethoxy-4-bromoamphetamineMeSH
2,5-Dimethoxy-4-bromoamphetamine monohydrochlorideMeSH
2,5-Dimethoxy-4-bromoamphetamine, 77BR-labeledMeSH
2,5-Dimethoxy-4-bromoamphetamine, 82BR-labeledMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrochloride, (S)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, (R)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, (beta)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrobromide, (S)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrochloride, (+-)-isomerMeSH
2,5-Dimethoxy-4-bromoamphetamine, monohydrochloride, (R)-isomerMeSH
1-(2,5-Dimethoxyphenyl-4-bromo)-2-aminopropaneMeSH
2,5-Dimethoxy-4-bromoamphetamine, (beta)-(+-)-isomerMeSH
DOB-4MeSH
4-Bromo-2,5-dimethoxyamphetamineMeSH
Chemical FormulaC11H16BrNO2
Average Molecular Mass274.154 g/mol
Monoisotopic Mass273.036 g/mol
CAS Registry Number64638-07-9
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine
Traditional Namedob-4
SMILESCOC1=CC(Br)=C(OC)C=C1CC(C)N
InChI IdentifierInChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
InChI KeyFXMWUTGUCAKGQL-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Phenylpropane
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Bromobenzene
  • Aralkylamine
  • Halobenzene
  • Aryl bromide
  • Aryl halide
  • Ether
  • Organobromide
  • Organohalogen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.095 g/LALOGPS
logP2.53ALOGPS
logP2.26ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.25 m³·mol⁻¹ChemAxon
Polarizability25.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9060000000-44bf80dac30d104ad6f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0090000000-eb10c0cd64105d1cb168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1090000000-be8ef5c81f8f8a4467cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-6190000000-358c11a075908f04d92fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ca15a3b14ebf2e8e6182Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-0190000000-4793013e577f3a41a94dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-2390000000-9d18037a85874d994345Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB01484
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID62065
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available