(3-Amino-4-(4-methylpiperidin-1-yl)phenyl)methanol - ≥97% , CAS No.1158544-22-9

CAS: 1158544-22-9 Cat. No.: A1282989 PubChem CID: 59796772

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C2=C(C=C(C=C2)CO)N
• IUPAC Name: [3-amino-4-(4-methylpiperidin-1-yl)phenyl]methanol
• InChIKey: HJSQIQBSYVDUMX-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2O/c1-10-4-6-15(7-5-10)13-3-2-11(9-16)8-12(13)14/h2-3,8,10,16H,4-7,9,14H2,1H3
• Isomeric SMILES: CC1CCN(CC1)C2=C(C=C(C=C2)CO)N
• PubChem CID: 59796772

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 Benzyl alcohols Aniline and substituted anilines Azacyclic compounds Primary amines Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzyl alcohol - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Azacycle - Amine - Aromatic alcohol - Primary amine - Primary alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - 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

• Molecular Weight: 220.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 220.158 Da
• Monoisotopic Mass: 220.158 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 214.000
• 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