(5-Chloro-2-nitrophenyl)(3-morpholin-4-ylpropyl)amine , CAS No.330177-70-3

CAS: 330177-70-3 Cat. No.: C1047367 PubChem CID: 4562974

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCCNC2=C(C=CC(=C2)Cl)[N+](=O)[O-]
• IUPAC Name: 5-chloro-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
• InChIKey: FISTVZNJYFHDCC-UHFFFAOYSA-N
• INCHI: 1S/C13H18ClN3O3/c14-11-2-3-13(17(18)19)12(10-11)15-4-1-5-16-6-8-20-9-7-16/h2-3,10,15H,1,4-9H2
• Isomeric SMILES: C1COCCN1CCCNC2=C(C=CC(=C2)Cl)[N+](=O)[O-]
• PubChem CID: 4562974

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: Aniline and substituted anilines Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Chlorobenzenes Aryl chlorides Morpholines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Morpholine - Oxazinane - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organoheterocyclic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxoazanium - Organic salt - Organohalogen compound - Organochloride - Amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic 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: 299.750 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 299.104 Da
• Monoisotopic Mass: 299.104 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 308.000
• 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