[1-(3,4,5-Trimethoxyphenyl)ethyl]amine hydrochloride - ≥95% , CAS No.423764-76-5

CAS: 423764-76-5 Cat. No.: T1003338 Molecular Weight: 247.71 PubChem CID: 16637823

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=C(C(=C1)OC)OC)OC)N.Cl
• IUPAC Name: 1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
• InChIKey: HNZNTXCLONMODT-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO3.ClH/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3;/h5-7H,12H2,1-4H3;1H
• Isomeric SMILES: CC(C1=CC(=C(C(=C1)OC)OC)OC)N.Cl
• PubChem CID: 16637823
• Molecular Weight: 247.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aralkylamines Alkyl aryl ethers Quaternary ammonium salts Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Quaternary ammonium salt - Ether - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic chloride salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Chemical and Physical Properties

• Molecular Weight: 247.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.098 Da
• Monoisotopic Mass: 247.098 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 175.000
• 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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