4-{[3-(Diethylamino)propyl]amino}-3-nitrobenzamide - ≥95% , CAS No.865279-86-3

CAS: 865279-86-3 Cat. No.: D949317 Molecular Weight: 294.350

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)CCCNC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
• IUPAC Name: 4-[3-(diethylamino)propylamino]-3-nitrobenzamide
• InChIKey: VQGURKBCDLMKIT-UHFFFAOYSA-N
• INCHI: 1S/C14H22N4O3/c1-3-17(4-2)9-5-8-16-12-7-6-11(14(15)19)10-13(12)18(20)21/h6-7,10,16H,3-5,8-9H2,1-2H3,(H2,15,19)
• Molecular Weight: 294.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Benzamides Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Secondary alkylarylamines Trialkylamines Amino acids and derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Organic nitro compound - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to 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: 294.350 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 294.169 Da
• Monoisotopic Mass: 294.169 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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