(2S)-2-(3,5-dimethylphenyl)pyrrolidine , CAS No.1213334-10-1

CAS: 1213334-10-1 Cat. No.: S669629 Molecular Weight: 175.27 PubChem CID: 7022814

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.5

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(C)=C1)[C@@H]1CCCN1
• IUPAC Name: (2S)-2-(3,5-dimethylphenyl)pyrrolidine
• InChIKey: SHGUHZCFMGGKFO-LBPRGKRZSA-N
• INCHI: 1S/C12H17N/c1-9-6-10(2)8-11(7-9)12-4-3-5-13-12/h6-8,12-13H,3-5H2,1-2H3/t12-/m0/s1
• Isomeric SMILES: CC1=CC(=CC(=C1)[C@@H]2CCCN2)C
• PubChem CID: 7022814
• Molecular Weight: 175.27

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: m-Xylenes Aralkylamines Pyrroles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - M-xylene - Xylene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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: 175.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 175.136 Da
• Monoisotopic Mass: 175.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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