4-Amino-2-pyrrolidin-1-yl-benzamide - ≥95% , CAS No.878620-22-5

CAS: 878620-22-5 Cat. No.: A1059187 Molecular Weight: 205.26 PubChem CID: 6486809

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=C(C=CC(=C2)N)C(=O)N
• IUPAC Name: 4-amino-2-pyrrolidin-1-ylbenzamide
• InChIKey: GFWZQYMPIZWQDE-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O/c12-8-3-4-9(11(13)15)10(7-8)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)
• Isomeric SMILES: C1CCN(C1)C2=C(C=CC(=C2)N)C(=O)N
• PubChem CID: 6486809
• Molecular Weight: 205.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Anthranilamides 2-aminobenzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Pyrroles Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Pyrrole - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 205.260 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.122 Da
• Monoisotopic Mass: 205.122 Da
• Topological Polar Surface Area: 72.400 Ų
• Heavy Atom Count: 15
• 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