1-({2-[(4-Chloro-2-nitrophenyl)amino]ethyl}amino)propan-2-ol - ≥95% , CAS No.330634-22-5

CAS: 330634-22-5 Cat. No.: C1042948 PubChem CID: 2866455

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CNCCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-])O
• IUPAC Name: 1-[2-(4-chloro-2-nitroanilino)ethylamino]propan-2-ol
• InChIKey: SFBLWALWAIFDJS-UHFFFAOYSA-N
• INCHI: 1S/C11H16ClN3O3/c1-8(16)7-13-4-5-14-10-3-2-9(12)6-11(10)15(17)18/h2-3,6,8,13-14,16H,4-5,7H2,1H3
• Isomeric SMILES: CC(CNCCNC1=C(C=C(C=C1)Cl)[N+](=O)[O-])O
• Alternate CAS: 330634-22-5
• PubChem CID: 2866455

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Secondary alkylarylamines Chlorobenzenes Aryl chlorides Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Dialkylamines Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Organic nitro compound - 1,2-aminoalcohol - C-nitro compound - Secondary alcohol - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Amine - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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: 273.710 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 273.088 Da
• Monoisotopic Mass: 273.088 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 262.000
• 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