(3-Fluorobenzyl)[2-(4-methoxyphenyl)ethyl]amine - ≥95% , CAS No.353779-40-5

CAS: 353779-40-5 Cat. No.: F1327868 PubChem CID: 1723499

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CCNCC2=CC(=CC=C2)F
• IUPAC Name: N-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)ethanamine
• InChIKey: MEOMVRCTJZCXGY-UHFFFAOYSA-N
• INCHI: 1S/C16H18FNO/c1-19-16-7-5-13(6-8-16)9-10-18-12-14-3-2-4-15(17)11-14/h2-8,11,18H,9-10,12H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)CCNCC2=CC(=CC=C2)F
• Alternate CAS: 353779-40-5
• PubChem CID: 1723499

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenylmethylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Dialkylamines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Methoxybenzene - Phenylmethylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Ether - Secondary aliphatic amine - Secondary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 259.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 259.137 Da
• Monoisotopic Mass: 259.137 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 241.000
• 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