Madam , CAS No.M669066

CAS: M669066 Cat. No.: M669066 Summenformel: C₁₆H₂₀N₂S Molekulargewicht: 272.4 PubChem CID: 10084648

Synonyms

MADAM|n,n-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine|N,N-dimethyl-2(2-amino-4-methylphenylthio)benzylamine|2-(2-((dimethylamino)methyl)phenylthio)-5-methylaniline|2-(2-Dimethylaminomethylphenylsulfanyl)-5-methylphenylamine|2-(2-((dimethylamino)methyl)phenylthio)-5-methylbenzenamine|2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methyl-phenylamine|2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline

Storage

Room temperature

Spezifikationen

Synonyme

MADAM | n,n-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine | N,N-dimethyl-2(2-amino-4-methylphenylthio)benzylamine | 2-(2-((dimethylamino)methyl)phenylthio)-5-methylaniline | 2-(2-Dimethylaminomethylphenylsulfanyl)-5-methylphenylamine | 2-(2-((dimethylamino)methyl)phenylthio)-5-methylbenzenamine | 2-(2-Dimethylaminomethyl-phenylsulfan Show more

Storage

Room temperature

Produkteigenschaften

ALogP

3.5

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=C(C=C1)SC2=CC=CC=C2CN(C)C)N

IUPAC Name

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline

InChIKey

UABIXNSHHIMZEP-UHFFFAOYSA-N

INCHI

1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3

Isomere SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2CN(C)C)N

PubChem CID

10084648

Molekulargewicht

272.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Phenylmethylamines Benzylamines Aniline and substituted anilines Aminotoluenes Aralkylamines Trialkylamines Sulfenyl compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Benzylamine - Aminotoluene - Aniline or substituted anilines - Phenylmethylamine - Thiophenol ether - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Sulfenyl compound - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

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SLC6A2 Tclin Sodium-dependent noradrenaline transporter (3 Activities)

Discover Target: SLC6A2

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

SLC6A3 Tclin Sodium-dependent dopamine transporter (1 Activities)

Discover Target: SLC6A3

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

SLC6A4 Tclin Sodium-dependent serotonin transporter (6 Activities)

Discover Target: SLC6A4

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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

SLC6A4 Tclin Serotonin transporter (12625 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 272.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 272.135 Da
• Monoisotopic Mass: 272.135 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 269.000
• 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