(2-Methyl-4-nitro-5-piperazin-1-ylphenyl)amine , CAS No.592466-87-0

CAS: 592466-87-0 Cat. No.: M1029442 PubChem CID: 2942759

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1N)N2CCNCC2)[N+](=O)[O-]
• IUPAC Name: 2-methyl-4-nitro-5-piperazin-1-ylaniline
• InChIKey: MYGACZJWYUFXDN-UHFFFAOYSA-N
• INCHI: 1S/C11H16N4O2/c1-8-6-11(15(16)17)10(7-9(8)12)14-4-2-13-3-5-14/h6-7,13H,2-5,12H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1N)N2CCNCC2)[N+](=O)[O-]
• PubChem CID: 2942759

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Aminotoluenes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - Tertiary amine - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Secondary aliphatic amine - Secondary amine - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 236.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 236.127 Da
• Monoisotopic Mass: 236.127 Da
• Topological Polar Surface Area: 87.100 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