3-Methyl-1-(4-nitrophenyl)piperazine hydrochloride , CAS No.1158439-97-4

CAS: 1158439-97-4 Cat. No.: M948688 PubChem CID: 44118327

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(CCN1)C2=CC=C(C=C2)[N+](=O)[O-].Cl
• IUPAC Name: 3-methyl-1-(4-nitrophenyl)piperazine;hydrochloride
• InChIKey: FCABYDMTKDIPDM-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2.ClH/c1-9-8-13(7-6-12-9)10-2-4-11(5-3-10)14(15)16;/h2-5,9,12H,6-8H2,1H3;1H
• Isomeric SMILES: CC1CN(CCN1)C2=CC=C(C=C2)[N+](=O)[O-].Cl
• PubChem CID: 44118327

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 Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Quaternary ammonium salts Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Nitrobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Quaternary ammonium salt - Organic nitro compound - Tertiary amine - C-nitro compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Secondary aliphatic amine - Amine - Organic nitrogen compound - Organic salt - Organic chloride salt - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic cation - 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: 257.720 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 257.093 Da
• Monoisotopic Mass: 257.093 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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: 2

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