[1-(3,4-Dimethoxyphenyl)propyl]amine hydrochloride - ≥95% , CAS No.104174-57-4

CAS: 104174-57-4 Cat. No.: D1017266 Peso molecular: 231.72 PubChem CID: 22669212

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCC(C1=CC(=C(C=C1)OC)OC)N.Cl
• IUPAC Name: 1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
• InChIKey: SEUUTSPOQSQOPW-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO2.ClH/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3;/h5-7,9H,4,12H2,1-3H3;1H
• Isómeros SMILES: CCC(C1=CC(=C(C=C1)OC)OC)N.Cl
• PubChem CID: 22669212
• Peso molecular: 231.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Dimethoxybenzene - O-dimethoxybenzene - Phenylpropane - Phenoxy compound - Methoxybenzene - Anisole - Phenol ether - Aralkylamine - Alkyl aryl ether - Ether - Hydrochloride - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-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

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