1-Benzyl-3-acetamidopyrrolidine - ≥98%(GC)(T) , CAS No.28506-01-6

CAS: 28506-01-6 Cat. No.: B152570 Molecular Weight: 218.3 EC Number: 677-984-9

GRADE & PURITY ≥98%(GC)(T)

Synonyms

DTXSID50951194 | 3-Acetamido-1-benzylpyrrolidine | FT-0605194 | MFCD00059037 | SB48015 | AKOS009071485 | N-(1-benzylpyrrolidin-3-yl)acetamide | CMSWETNAAPYFSH-UHFFFAOYSA-N | SCHEMBL7393471 | FT-0607395 | SB49392 | 1-Benzyl-3-acetamidopyrrolidine | D88788

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50951194 | 3-Acetamido-1-benzylpyrrolidine | FT-0605194 | MFCD00059037 | SB48015 | AKOS009071485 | N-(1-benzylpyrrolidin-3-yl)acetamide | CMSWETNAAPYFSH-UHFFFAOYSA-N | SCHEMBL7393471 | FT-0607395 | SB49392 | 1-Benzyl-3-acetamidopyrrolidine | D88788

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Canonical Smiles: CC(=O)NC1CCN(C1)CC2=CC=CC=C2
• IUPAC Name: N-(1-benzylpyrrolidin-3-yl)acetamide
• InChIKey: CMSWETNAAPYFSH-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)
• Isomeric SMILES: CC(=O)NC1CCN(C1)CC2=CC=CC=C2
• Molecular Weight: 218.3
• Reaxy-Rn: 13503112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13503112&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-alkylpyrrolidines Acetamides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Melt Point(°C): 91 °C
• Molecular Weight: 218.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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