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Details
User input (2D)
Corina generated (3D)
Spectral Data
Additional Data
Download
Molecule
10017644
Chemical name(s)
2-(1H-indol-3-yl)-N,N-dimethylethanamine
Chemical formula
C
12
H
16
N
2
Molecular weight
188.269
Number of double bond equivalents (DBEs)
6.0
Number of all rings, size of smallest set of smallest rings
3, 2
Canonical name(s)
c1ccc2c(c1)[nH]cc2CCN(C)C
(SMILES)
2-(1H-indol-3-yl)-N,N-dimethyl... (truncated)
(IUPAC from
ACD/Name
)
1H-indole-3-ethanamine, N,N-di... (truncated)
(Index from
ACD/Name
)
InChI=1S/C12H16N2/c1-14(2)8-7-... (truncated)
(INChI)
DMULVCHRPCFFGV-UHFFFAOYSA-N (InChI Key)
InChI=1/C12H16N2/c1-14(2)8-7-1... (truncated)
(InChI with fixed H layer)
CAS-Number
61-50-7
Additional information
ChEBI
;
Links from Unichem:
ChEMBL;DrugBank;Guide to Pharmacology;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platform and the ... (truncated)
Molecule keywords
DOI
13C Spectrum
10042667 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
100.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse-2
Report incorrect data
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