(R)-3-(1-Aminopropyl)benzonitrile hydrochloride - ≥97% , CAS No.1253792-93-6

CAS: 1253792-93-6 Cat. No.: B733724 Molecular Weight: 196.67 PubChem CID: 53484844

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C1=CC=CC(=C1)C#N)N.Cl
• IUPAC Name: 3-[(1R)-1-aminopropyl]benzonitrile;hydrochloride
• InChIKey: XTSNURVDNKGGJE-HNCPQSOCSA-N
• INCHI: 1S/C10H12N2.ClH/c1-2-10(12)9-5-3-4-8(6-9)7-11;/h3-6,10H,2,12H2,1H3;1H/t10-;/m1./s1
• Isomeric SMILES: CC[C@H](C1=CC=CC(=C1)C#N)N.Cl
• PubChem CID: 53484844
• Molecular Weight: 196.67

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 Benzonitriles Aralkylamines Nitriles Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Phenylpropane - Benzonitrile - Aralkylamine - Carbonitrile - Nitrile - Primary amine - Cyanide - Organopnictogen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - 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: 196.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.077 Da
• Monoisotopic Mass: 196.077 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 180.000
• 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

XLogP3