N-Phenethylethanolamine , CAS No.2842-37-7

CAS: 2842-37-7 Cat. No.: N1061405 분자식: C₁₀H₁₅NO 분자량: 165.230 EC 번호: 862-305-2

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)CCNCCO
• IUPAC Name: 2-(2-phenylethylamino)ethanol
• InChIKey: WPOHVHKEDGUEPZ-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• 분자량: 165.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Aralkylamines 1,2-aminoalcohols Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Aralkylamine - 1,2-aminoalcohol - Alkanolamine - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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

화학 및 물리적 특성

• 분자량: 165.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 165.115 Da
• Monoisotopic Mass: 165.115 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 100.000
• 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