1-(3-Bromophenyl)-2-(tert-butylamino)propan-1-one , CAS No.1049974-35-7

CAS: 1049974-35-7 Cat. No.: B668791 Peso molecular: 284.19

Synonyms

1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one | BA7SW58FKS | UNII-BA7SW58FKS | 2-(N-tert-Butylamino)-3'-bromopropiophenone | 1-(3-Bromophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone | 1-Propanone, 1-(3-bromophenyl)-2-((1,1-dimethylethyl)amino)- | 10

Storage

Room temperature

Specifications

Sinónimos

1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one | BA7SW58FKS | UNII-BA7SW58FKS | 2-(N-tert-Butylamino)-3'-bromopropiophenone | 1-(3-Bromophenyl)-2-((1, 1-dimethylethyl)amino)-1-propanone | 1-Propanone, 1-(3-bromophenyl)-2-((1, 1-dimethylethyl)amino)- | 10

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 3.3

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)C1=CC(=CC=C1)Br)NC(C)(C)C
• IUPAC Name: 1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one
• InChIKey: GIDJZDYNVHMFAH-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
• Isómeros SMILES: CC(C(=O)C1=CC(=CC=C1)Br)NC(C)(C)C
• Peso molecular: 284.19
• Reaxy-Rn: 7636081
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7636081&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Alpha-amino ketones Dialkylamines Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-aminoketone - Secondary aliphatic amine - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Objetivos asociados (humanos)

SLC6A3 Tclin Sodium-dependent dopamine transporter (2 Activities)

Discover Target: SLC6A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNA1 Tclin Acetylcholine receptor; alpha1/beta1/delta/gamma (501 Activities)

Discover Target: CHRNA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)

Discover Target: CHRNB2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRNB4 Tclin Neuronal acetylcholine receptor; alpha4/beta4 (276 Activities)

Discover Target: CHRNB4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 284.190 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 283.057 Da
• Monoisotopic Mass: 283.057 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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

Referencias

1. Ruizhe Chen, Yongfeng Liu, Chenyang Yin, Long Wang, Lu Zhang, Jinou Song, Hua Sun.  (2023)  A study on the pyrolysis of n-hexane initiated by 1-nitropropane: Molecular dynamics simulations and SVUV-PIMS experiments.  JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,      [PMID:] [10.1016/j.jaap.2023.106194]