Isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate - ≥95% , CAS No.94086-78-9

CAS: 94086-78-9 Cat. No.: I1032051 Peso molecular: 309.4 PubChem CID: 3023404

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: CC(C)OC(=O)CCCC1=CC=C(C=C1)N(CCO)CCO
• IUPAC Name: propan-2-yl 4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoate
• InChIKey: QDRCRYJKFQEJNJ-UHFFFAOYSA-N
• INCHI: 1S/C17H27NO4/c1-14(2)22-17(21)5-3-4-15-6-8-16(9-7-15)18(10-12-19)11-13-20/h6-9,14,19-20H,3-5,10-13H2,1-2H3
• Isómeros SMILES: CC(C)OC(=O)CCCC1=CC=C(C=C1)N(CCO)CCO
• PubChem CID: 3023404
• Peso molecular: 309.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Fatty acid esters Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkylarylamine - Aniline or substituted anilines - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Carboxylic acid ester - 1,2-aminoalcohol - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkanolamine - Alcohol - Primary alcohol - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Propiedades químicas y físicas

• Peso molecular: 309.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 309.194 Da
• Monoisotopic Mass: 309.194 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1