4-(Azepan-1-yl)aniline hydrochloride - ≥95% , CAS No.1092733-37-3

CAS: 1092733-37-3 Cat. No.: A1037771 Peso molecular: 226.74 PubChem CID: 6603137

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCCN(CC1)C2=CC=C(C=C2)N.Cl
• IUPAC Name: 4-(azepan-1-yl)aniline;hydrochloride
• InChIKey: OSRAHLUZNPXHKN-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H
• Isómeros SMILES: C1CCCN(CC1)C2=CC=C(C=C2)N.Cl
• PubChem CID: 6603137
• Peso molecular: 226.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Azepanes Azacyclic compounds Primary amines Organopnictogen compounds Organic chloride salts Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Azepane - Benzenoid - Monocyclic benzene moiety - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Hydrochloride - Organic salt - Primary amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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

Propiedades químicas y físicas

• Peso molecular: 226.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.124 Da
• Monoisotopic Mass: 226.124 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 154.000
• 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: 2

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