7-(2-Hydroxy-3-isopropylaminopropoxy)indene , CAS No.30190-86-4

CAS: 30190-86-4 Cat. No.: H1306876 Peso molecular: 247.33 PubChem CID: 207530

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(C)NCC(COC1=CC=CC2=C1CC=C2)O
• IUPAC Name: 1-(3H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
• InChIKey: SAWHVYHGMYAXLH-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-6,8,11,13,16-17H,7,9-10H2,1-2H3
• Isómeros SMILES: CC(C)NCC(COC1=CC=CC2=C1CC=C2)O
• PubChem CID: 207530
• Peso molecular: 247.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indene - Alkyl aryl ether - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene 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

Propiedades químicas y físicas

• Peso molecular: 247.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 247.157 Da
• Monoisotopic Mass: 247.157 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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