2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide , CAS No.125232-06-6

CAS: 125232-06-6 Cat. No.: A1309695 Molecular Weight: 300.35

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2N)OC
• IUPAC Name: 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• InChIKey: HNRBTBTZWBBYGN-UHFFFAOYSA-N
• INCHI: 1S/C17H20N2O3/c1-21-15-8-7-12(11-16(15)22-2)9-10-19-17(20)13-5-3-4-6-14(13)18/h3-8,11H,9-10,18H2,1-2H3,(H,19,20)
• Molecular Weight: 300.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Anthranilamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Anthranilamides
• Alternative Parents: Dimethoxybenzenes 2-aminobenzamides Phenoxy compounds Benzoyl derivatives Anisoles Aniline and substituted anilines Alkyl aryl ethers Vinylogous amides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Vinylogous amide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
• 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: 300.350 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 300.147 Da
• Monoisotopic Mass: 300.147 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 351.000
• 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