1-[4-(dimethylamino)phenyl]octahydroisoquinolin-4a(2H)-ol , CAS No.1005264-43-6

CAS: 1005264-43-6 Cat. No.: D1026192 PubChem CID: 3791488

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)C2C3CCCCC3(CCN2)O
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
• InChIKey: CJWFTHZGKMRDJR-UHFFFAOYSA-N
• INCHI: 1S/C17H26N2O/c1-19(2)14-8-6-13(7-9-14)16-15-5-3-4-10-17(15,20)11-12-18-16/h6-9,15-16,18,20H,3-5,10-12H2,1-2H3
• Isomeric SMILES: CN(C)C1=CC=C(C=C1)C2C3CCCCC3(CCN2)O
• PubChem CID: 3791488

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 Aniline and substituted anilines Aralkylamines Tertiary alcohols Cyclic alcohols and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Cyclic alcohol - Tertiary alcohol - Tertiary amine - Secondary amine - Secondary aliphatic amine - Azacycle - Alcohol - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - 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: 274.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 274.205 Da
• Monoisotopic Mass: 274.205 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1