Arnolol , CAS No.87129-71-3

CAS: 87129-71-3 Cat. No.: A1338969 Formule: C₁₄H₂₃NO₃ Poids moléculaire: 253.34

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Noms et identifiants

• Sourires canoniques: CC(C)(C(COC1=CC=C(C=C1)CCOC)O)N
• IUPAC Name: 3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol
• InChIKey: LAWLHMWODZUZJH-UHFFFAOYSA-N
• INCHI: 1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3
• Poids moléculaire: 253.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkyl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 253.340 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 253.168 Da
• Monoisotopic Mass: 253.168 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 225.000
• 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: 1