3-(1,3-dihydro-2H-isoindol-2-yl)-3-(4-methoxyphenyl)-1-propanol , CAS No.860644-63-9

CAS: 860644-63-9 Cat. No.: D1244853 Molecular Weight: 283.37 PubChem CID: 2766222

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(CCO)N2CC3=CC=CC=C3C2
• IUPAC Name: 3-(1,3-dihydroisoindol-2-yl)-3-(4-methoxyphenyl)propan-1-ol
• InChIKey: YRSWYBTYHXZIOW-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO2/c1-21-17-8-6-14(7-9-17)18(10-11-20)19-12-15-4-2-3-5-16(15)13-19/h2-9,18,20H,10-13H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(CCO)N2CC3=CC=CC=C3C2
• PubChem CID: 2766222
• Molecular Weight: 283.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers 1,3-aminoalcohols Trialkylamines Azacyclic compounds Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 283.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 283.157 Da
• Monoisotopic Mass: 283.157 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 300.000
• 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