(R)-N-Benzyl-1-(4-methoxyphenyl)propan-2-amine (S)-2-hydroxy-2-phenylacetate , CAS No.188690-84-8

CAS: 188690-84-8 Cat. No.: R1032301 Peso molecular: 407.5 PubChem CID: 53486183

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)C(C(=O)O)O
• IUPAC Name: (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine;(2S)-2-hydroxy-2-phenylacetic acid
• InChIKey: PDWPSGIFFIAUNQ-HQGDCIDMSA-N
• INCHI: 1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
• Isómeros SMILES: C[C@H](CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)[C@@H](C(=O)O)O
• PubChem CID: 53486183
• Peso molecular: 407.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Phenylpropanes Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers Aralkylamines Quaternary ammonium salts Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Carbonyl compounds Aromatic alcohols Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Amphetamine or derivatives - Phenylpropane - Phenol ether - Phenylmethylamine - Methoxybenzene - Benzylamine - Anisole - Phenoxy compound - Alkyl aryl ether - Aralkylamine - Quaternary ammonium salt - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Secondary aliphatic amine - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-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

Propiedades químicas y físicas

• Peso molecular: 407.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 407.21 Da
• Monoisotopic Mass: 407.21 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 2

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