(1R,2R)-2-amino-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol , CAS No.491833-28-4

CAS: 491833-28-4 Cat. No.: R1316074 PubChem CID: 11357920

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)CC(C(C2=CC3=C(C=C2)OCCO3)O)N
• IUPAC Name: (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
• InChIKey: MPRDYMIZJFVAAH-IUODEOHRSA-N
• INCHI: 1S/C15H22N2O3/c16-12(10-17-5-1-2-6-17)15(18)11-3-4-13-14(9-11)20-8-7-19-13/h3-4,9,12,15,18H,1-2,5-8,10,16H2/t12-,15-/m1/s1
• Isomeric SMILES: C1CCN(C1)C[C@H]([C@@H](C2=CC3=C(C=C2)OCCO3)O)N
• PubChem CID: 11357920

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Aralkylamines Alkyl aryl ethers Para dioxins N-alkylpyrrolidines Benzenoids 1,3-aminoalcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Aralkylamine - Para-dioxin - N-alkylpyrrolidine - Benzenoid - 1,3-aminoalcohol - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Oxacycle - Azacycle - Ether - Alcohol - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 278.350 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 278.163 Da
• Monoisotopic Mass: 278.163 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 309.000
• 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: 1