Isopropyl-(1-phenyl-propyl)-amine , CAS No.1019596-43-0

CAS: 1019596-43-0 Cat. No.: I997875 Molecular Weight: 177.291 PubChem CID: 14387503

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C1=CC=CC=C1)NC(C)C
• IUPAC Name: 1-phenyl-N-propan-2-ylpropan-1-amine
• InChIKey: UIRHNVZMIFRCLF-UHFFFAOYSA-N
• INCHI: 1S/C12H19N/c1-4-12(13-10(2)3)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3
• Isomeric SMILES: CCC(C1=CC=CC=C1)NC(C)C
• PubChem CID: 14387503
• Molecular Weight: 177.291

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Phenylpropanes Aralkylamines Dialkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Phenylpropane - Aralkylamine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• 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: 177.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 177.152 Da
• Monoisotopic Mass: 177.152 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 125.000
• 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