N-Ethyltryptamine , CAS No.61-53-0

CAS: 61-53-0 Cat. No.: N667831 분자식: C₁₂H₁₆N₂ 분자량: 188.27 PubChem CID: 6092

Synonyms

N-Ethyltryptamine | N-ethyl-2-(1H-indol-3-yl)ethanamine | INDOLE, 3-(2-(ETHYLAMINO)ETHYL)- | M6X6KY3BQH | BRN 0137776 | 3-(2-(Ethylamino)ethyl)indole | N-ethyl-tryptamin | N-ethyl-tryptamine | 1H-Indole-3-ethanamine, N-ethyl- | UNII-M6X6KY3BQH | DTXSID902

Storage

Room temperature

Specifications

동의어

N-Ethyltryptamine | N-ethyl-2-(1H-indol-3-yl)ethanamine | INDOLE, 3-(2-(ETHYLAMINO)ETHYL)- | M6X6KY3BQH | BRN 0137776 | 3-(2-(Ethylamino)ethyl)indole | N-ethyl-tryptamin | N-ethyl-tryptamine | 1H-Indole-3-ethanamine, N-ethyl- | UNII-M6X6KY3BQH | DTXSID902

보관 조건

Room temperature

제품 특성

• ALogP: 2.4

이름과 식별자

• 정식 스마일: CCNCCC1=CNC2=CC=CC=C21
• IUPAC Name: N-ethyl-2-(1H-indol-3-yl)ethanamine
• InChIKey: TZWUSTVNAVKAPA-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3
• 이성체 SMILES: CCNCCC1=CNC2=CC=CC=C21
• PubChem CID: 6092
• 분자량: 188.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tryptamine - 3-alkylindole - Indole - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• 설명: 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

관련 대상(인간)

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)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 188.270 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 188.131 Da
• Monoisotopic Mass: 188.131 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 170.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

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

The CAS Number is 61-53-0, the molecular formula is C12H16N2, and the molecular weight is 188.27 g/mol. InChIKey TZWUSTVNAVKAPA-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.