5-Methyltryptamine , CAS No.1821-47-2

CAS: 1821-47-2 Cat. No.: M667851 Formule: C₁₁H₁₄N₂ Poids moléculaire: 174.24 PubChem CID: 15760

Synonyms

5-Methyltryptamine|2-(5-methyl-1H-indol-3-yl)ethanamine|5-methyl-1H-Indole-3-ethanamine|5-Methyl-3-(aminoethyl)indole|1H-Indole-3-ethanamine, 5-methyl-|2-(5-methyl-1H-indol-3-yl)ethan-1-amine|INDOLE, 3-(AMINOETHYL)-5-METHYL-|1H-Indole-3-ethanamine, 5-methyl|2-(5-Methyl-1H-indol-3-yl)-ethylamine|2-(5-methyl-1~{H}-indol-3-yl)ethanamine|5-metyltryptamine|1H-Indole-3-ethanamine,5-methyl-|Tryptamine, 5-methyl|5-Methyl-tryptamine, 10|SDCCGMLS-0065817.P001|2-(5-Methyl-1H-indol-3-yl)ethylamine #|CVW

Storage

Room temperature

Spécifications

Synonymes

5-Methyltryptamine | 2-(5-methyl-1H-indol-3-yl)ethanamine | 5-methyl-1H-Indole-3-ethanamine | 5-Methyl-3-(aminoethyl)indole | 1H-Indole-3-ethanamine, 5-methyl- | 2-(5-methyl-1H-indol-3-yl)ethan-1-amine | INDOLE, 3-(AMINOETHYL)-5-METHYL- | 1H-Indole-3-ethanamine, 5-methyl | 2-(5-Methyl-1H-indol-3-yl)-ethylamine | 2-(5-methyl-1~{H}-indol-3- Afficher plus

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

1.9

Noms et identifiants

Sourires canoniques

CC1=CC2=C(C=C1)NC=C2CCN

IUPAC Name

2-(5-methyl-1H-indol-3-yl)ethanamine

InChIKey

PYOUAIQXJALPKW-UHFFFAOYSA-N

INCHI

1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

Isomères SMILES

CC1=CC2=C(C=C1)NC=C2CCN

PubChem CID

15760

Poids moléculaire

174.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles 2-arylethylamines Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - 2-arylethylamine - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Amine - Primary amine - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Cibles associées (humaines)

HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

Discover Target: HTR2A

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

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

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

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

Cibles associées (non humaines)

Pseudomonas aeruginosa (123386 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 174.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 174.116 Da
• Monoisotopic Mass: 174.116 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• 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