4-(4-Methylpiperidine-1-carbonyl)aniline - ≥95% , CAS No.79868-20-5

CAS: 79868-20-5 Cat. No.: M1070940 Molecular Weight: 218.3 EC Number: 871-151-5 PubChem CID: 1132825

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C(=O)C2=CC=C(C=C2)N
• IUPAC Name: (4-aminophenyl)-(4-methylpiperidin-1-yl)methanone
• InChIKey: SOVNVUQEIMQSDL-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O/c1-10-6-8-15(9-7-10)13(16)11-2-4-12(14)5-3-11/h2-5,10H,6-9,14H2,1H3
• Isomeric SMILES: CC1CCN(CC1)C(=O)C2=CC=C(C=C2)N
• PubChem CID: 1132825
• Molecular Weight: 218.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Aminobenzamides Benzamides Aniline and substituted anilines Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Aniline or substituted anilines - Piperidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 218.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 238.000
• 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