3,4-Dimethoxyamphetamine hydrochloride , CAS No.13078-75-6

CAS: 13078-75-6 Cat. No.: D1322130 Peso molecular: 195.263646 PubChem CID: 114461

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(CC1=CC(=C(C=C1)OC)OC)N.Cl
• IUPAC Name: 1-(3,4-dimethoxyphenyl)propan-2-amine;hydrochloride
• InChIKey: CERQYUUAGZXWKV-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO2.ClH/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3;/h4-5,7-8H,6,12H2,1-3H3;1H
• Isómeros SMILES: CC(CC1=CC(=C(C=C1)OC)OC)N.Cl
• PubChem CID: 114461
• Peso molecular: 195.263646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - O-dimethoxybenzene - Dimethoxybenzene - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Ether - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 231.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 231.103 Da
• Monoisotopic Mass: 231.103 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 163.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3