2-[(4-Methoxyphenyl)amino]butanohydrazide - ≥97% , CAS No.1167441-28-2

CAS: 1167441-28-2 Cat. No.: M1301844 PubChem CID: 25219143

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C(=O)NN)NC1=CC=C(C=C1)OC
• IUPAC Name: 2-(4-methoxyanilino)butanehydrazide
• InChIKey: QOASZMKPZLKPKM-UHFFFAOYSA-N
• INCHI: 1S/C11H17N3O2/c1-3-10(11(15)14-12)13-8-4-6-9(16-2)7-5-8/h4-7,10,13H,3,12H2,1-2H3,(H,14,15)
• Isomeric SMILES: CCC(C(=O)NN)NC1=CC=C(C=C1)OC
• PubChem CID: 25219143

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Methoxybenzenes Anisoles Secondary alkylarylamines Alkyl aryl ethers Carboxylic acid hydrazides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid hydrazide - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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: 223.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 223.132 Da
• Monoisotopic Mass: 223.132 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 215.000
• 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