RE 1492 , CAS No.112169-14-9

CAS: 112169-14-9 Cat. No.: R933210 Formule: C₃₉H₅₁N₃ Poids moléculaire: 561.800

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)CCCCNCC2=CC(=CC(=C2)CNCCCCC3=CC=CC=C3)CNCCCCC4=CC=CC=C4
• IUPAC Name: N-[[3,5-bis[(4-phenylbutylamino)methyl]phenyl]methyl]-4-phenylbutan-1-amine
• InChIKey: RPSXXPUMOFOJAV-UHFFFAOYSA-N
• INCHI: 1S/C39H51N3/c1-4-16-34(17-5-1)22-10-13-25-40-31-37-28-38(32-41-26-14-11-23-35-18-6-2-7-19-35)30-39(29-37)33-42-27-15-12-24-36-20-8-3-9-21-36/h1-9,16-21,28-30,40-42H,10-15,22-27,31-33H2
• Poids moléculaire: 561.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Phenylmethylamine - Benzylamine - Aralkylamine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-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

Propriétés chimiques et physiques

• Poids moléculaire: 561.800 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 21
• Exact Mass: 561.408 Da
• Monoisotopic Mass: 561.408 Da
• Topological Polar Surface Area: 36.100 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 112169-14-9, the molecular formula is C39H51N3, and the molecular weight is 561.800 g/mol. InChIKey RPSXXPUMOFOJAV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.