3-[(2,4-Dinitrophenyl)amino]propan-1-ol , CAS No.30726-75-1

CAS: 30726-75-1 Cat. No.: D991353 Molecular Weight: 241.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCO
• IUPAC Name: 3-(2,4-dinitroanilino)propan-1-ol
• InChIKey: TVZZVPWULFTZSN-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O5/c13-5-1-4-10-8-3-2-7(11(14)15)6-9(8)12(16)17/h2-3,6,10,13H,1,4-5H2
• Molecular Weight: 241.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines 1,3-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Secondary aliphatic/aromatic amine - 1,3-aminoalcohol - Organic nitro compound - C-nitro compound - Alkanolamine - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Amine - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro 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

Chemical and Physical Properties

• Molecular Weight: 241.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 241.07 Da
• Monoisotopic Mass: 241.07 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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