4-(3,9-Diazaspiro[5.5]undecan-3-yl)benzonitrile , CAS No.352445-68-2

CAS: 352445-68-2 Cat. No.: D1012778 Molecular Weight: 255.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC12CCN(CC2)C3=CC=C(C=C3)C#N
• IUPAC Name: 4-(3,9-diazaspiro[5.5]undecan-3-yl)benzonitrile
• InChIKey: GMQPELBCDCDDHW-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3/c17-13-14-1-3-15(4-2-14)19-11-7-16(8-12-19)5-9-18-10-6-16/h1-4,18H,5-12H2
• Molecular Weight: 255.360

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Azaspirodecane derivatives Dialkylarylamines Benzonitriles Aniline and substituted anilines Nitriles Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Azaspirodecane - Benzonitrile - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Secondary aliphatic amine - Carbonitrile - Nitrile - Azacycle - Secondary amine - Amine - Organic nitrogen compound - Organonitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 255.360 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 255.174 Da
• Monoisotopic Mass: 255.174 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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