1-(4-Aminophenyl)-3-methyl-3-azetidinol - ≥95% , CAS No.344405-83-0

CAS: 344405-83-0 Cat. No.: A987362 Molecular Weight: 178.230 EC Number: 894-631-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CN(C1)C2=CC=C(C=C2)N)O
• IUPAC Name: 1-(4-aminophenyl)-3-methylazetidin-3-ol
• InChIKey: NCUZEVSFBMYAIP-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O/c1-10(13)6-12(7-10)9-4-2-8(11)3-5-9/h2-5,13H,6-7,11H2,1H3
• Molecular Weight: 178.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines
      • Subclass Phenylazetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Phenylazetidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazetidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Tertiary alcohols 1,2-aminoalcohols Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylazetidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Tertiary amine - 1,2-aminoalcohol - Azacycle - Alcohol - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylazetidines. These are polycyclic aromatic compounds containing a phenyl ring substituted with an azetidine ring.
• 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: 178.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 181.000
• 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