1-(3,4-Dichlorophenyl)-3-phenylpropan-1-amine - ≥95% , CAS No.1017205-89-8

CAS: 1017205-89-8 Cat. No.: D946650 Peso molecular: 280.19 PubChem CID: 24258966

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CCC(C2=CC(=C(C=C2)Cl)Cl)N
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-phenylpropan-1-amine
• InChIKey: AAMHAESODPYXOM-UHFFFAOYSA-N
• INCHI: 1S/C15H15Cl2N/c16-13-8-7-12(10-14(13)17)15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,15H,6,9,18H2
• Isómeros SMILES: C1=CC=C(C=C1)CCC(C2=CC(=C(C=C2)Cl)Cl)N
• PubChem CID: 24258966
• Peso molecular: 280.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Linear 1,3-diarylpropanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Dichlorobenzenes Aralkylamines Aryl chlorides Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - 1,2-dichlorobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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

Propiedades químicas y físicas

• Peso molecular: 280.200 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 279.058 Da
• Monoisotopic Mass: 279.058 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1