2-{[5-(3-Methylpiperazin-1-yl)-2-nitrophenyl]amino}ethanol - ≥95% , CAS No.330177-51-0

CAS: 330177-51-0 Cat. No.: M1057949 Molecular Weight: 280.32 PubChem CID: 2866558

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCO
• IUPAC Name: 2-[5-(3-methylpiperazin-1-yl)-2-nitroanilino]ethanol
• InChIKey: LWKATNRNJGJLAS-UHFFFAOYSA-N
• INCHI: 1S/C13H20N4O3/c1-10-9-16(6-4-14-10)11-2-3-13(17(19)20)12(8-11)15-5-7-18/h2-3,8,10,14-15,18H,4-7,9H2,1H3
• Isomeric SMILES: CC1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCO
• PubChem CID: 2866558
• Molecular Weight: 280.32

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 Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines 1,2-aminoalcohols Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkylamines Organic oxides Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - Tertiary amine - C-nitro compound - 1,2-aminoalcohol - Azacycle - Alkanolamine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Secondary amine - Organic oxoazanium - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Alcohol - Organic oxygen compound - Organic zwitterion - Amine - Hydrocarbon derivative - Organic oxide - 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: 280.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 280.154 Da
• Monoisotopic Mass: 280.154 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 323.000
• 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