(S)-1-(benzylamino)-3-(benzyloxy)propan-2-ol , CAS No.205242-64-4

CAS: 205242-64-4 Cat. No.: S1307952 PubChem CID: 10707267

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNCC(COCC2=CC=CC=C2)O
• IUPAC Name: (2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
• InChIKey: RBWDXIHJXAZLIR-KRWDZBQOSA-N
• INCHI: 1S/C17H21NO2/c19-17(12-18-11-15-7-3-1-4-8-15)14-20-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)CNC[C@@H](COCC2=CC=CC=C2)O
• PubChem CID: 10707267

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Secondary alcohols 1,2-aminoalcohols Dialkylamines Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Benzylamine - Phenylmethylamine - Aralkylamine - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 271.350 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 271.157 Da
• Monoisotopic Mass: 271.157 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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