Fpfs-1169 , CAS No.265130-22-1

CAS: 265130-22-1 Cat. No.: F1266331 Molecular Weight: 281.82 PubChem CID: 11984587

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(CC1=CC2=CC=CC=C2O1)NCCC.Cl
• IUPAC Name: (2R)-1-(1-benzofuran-2-yl)-N-propylpentan-2-amine;hydrochloride
• InChIKey: GKKNDWKXWAVGOK-PFEQFJNWSA-N
• INCHI: 1S/C16H23NO.ClH/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15;/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3;1H/t14-;/m1./s1
• Isomeric SMILES: CCC[C@H](CC1=CC2=CC=CC=C2O1)NCCC.Cl
• PubChem CID: 11984587
• Molecular Weight: 281.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aralkylamines Benzenoids Heteroaromatic compounds Furans Oxacyclic compounds Dialkylamines Organopnictogen compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aralkylamine - Benzenoid - Furan - Heteroaromatic compound - Oxacycle - Secondary amine - Secondary aliphatic amine - Hydrochloride - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 281.820 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 281.155 Da
• Monoisotopic Mass: 281.155 Da
• Topological Polar Surface Area: 25.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 231.000
• 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: 2

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