4-(4-(Hydroxymethyl)piperidin-1-yl)benzonitrile - ≥96% , CAS No.162997-46-8

CAS: 162997-46-8 Cat. No.: H1064425 Molecular Weight: 216.29 PubChem CID: 19391296

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CO)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
• InChIKey: FVDXAMHRFMBLPT-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O/c14-9-11-1-3-13(4-2-11)15-7-5-12(10-16)6-8-15/h1-4,12,16H,5-8,10H2
• Isomeric SMILES: C1CN(CCC1CO)C2=CC=C(C=C2)C#N
• PubChem CID: 19391296
• Molecular Weight: 216.29

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: Dialkylarylamines Benzonitriles Aniline and substituted anilines Nitriles Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzonitrile - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Cyanide - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Hydrocarbon derivative - Aromatic heteromonocyclic 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

• Melt Point(°C): 149-151°
• Molecular Weight: 216.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.126 Da
• Monoisotopic Mass: 216.126 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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