1'-Benzylspiro[indoline-3,4'-piperidine] - ≥95% , CAS No.474538-99-3

CAS: 474538-99-3 Cat. No.: B193510 Molecular Weight: 278.39

GRADE & PURITY ≥95%

Synonyms

MFCD04108106 | SCHEMBL6422849 | DTXSID70586361 | AM20050418 | 1,2-Dihydro-1'-(phenylmethyl)-spiro[3h-indole-3,4'-piperidine] | 1'-benzylspiro[1,2-dihydroindole-3,4'-piperidine] | AKOS005064517 | DS-0766 | FT-0647133 | A7269 | 1`-BENZYLSPIRO[INDOLINE-3,4`-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD04108106 | SCHEMBL6422849 | DTXSID70586361 | AM20050418 | 1, 2-Dihydro-1'-(phenylmethyl)-spiro[3h-indole-3, 4'-piperidine] | 1'-benzylspiro[1, 2-dihydroindole-3, 4'-piperidine] | AKOS005064517 | DS-0766 | FT-0647133 | A7269 | 1`-BENZYLSPIRO[INDOLINE-3, 4`-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC12CNC3=CC=CC=C23)CC4=CC=CC=C4
• IUPAC Name: 1'-benzylspiro[1,2-dihydroindole-3,4'-piperidine]
• InChIKey: OFCNNQTXJKPKSI-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2/c1-2-6-16(7-3-1)14-21-12-10-19(11-13-21)15-20-18-9-5-4-8-17(18)19/h1-9,20H,10-15H2
• Isomeric SMILES: C1CN(CCC12CNC3=CC=CC=C23)CC4=CC=CC=C4
• Molecular Weight: 278.39
• Reaxy-Rn: 14466612
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14466612&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Indolines Phenylmethylamines Benzylamines Secondary alkylarylamines Aralkylamines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Indole or derivatives - Dihydroindole - Benzylamine - Phenylmethylamine - Aralkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Azacycle - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 278.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 278.178 Da
• Monoisotopic Mass: 278.178 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 339.000
• 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