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COCONUT Compound

N,N-DIMETHYLTRYPTAMINE

CNP0162089.0 · C12H16N2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameN,N-DIMETHYLTRYPTAMINE
IUPAC Name2-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-ethanamine
COCONUT IDCNP0162089.0
CAS61-50-7
InChIKeyDMULVCHRPCFFGV-UHFFFAOYSA-N
InChIInChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
SMILESCN(C)CCC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC12H16N2
Molecular Weight188.27
Exact Mass188.13135
Log P (ALogP)2.27
TPSA19.03
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness-0.34

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassSimple indole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassIndoles

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Mucuna pruriens as “Mucuna Pruriens” in COCONUT

References (33)

  1. 10.1002/HLCA.19800630714
  2. 10.1002/JCCS.200000178
  3. 10.1002/JLAC.19666920122
  4. 10.1002/MRC.1959
  5. 10.1007/S12272-010-1104-6
  6. 10.1016/0031-9422(72)80040-2
  7. 10.1016/S0031-9422(00)81137-1
  8. 10.1016/S0031-9422(00)83631-6
  9. 10.1016/S0031-9422(00)83924-2
  10. 10.1016/S0031-9422(00)85320-0
  11. 10.1016/S0031-9422(00)88891-3
  12. 10.1016/S0031-9422(00)97312-6
  13. 10.1016/S0031-9422(97)01022-4
  14. 10.1016/S0040-4020(01)88602-6
  15. 10.1021/JM00303A032
  16. 10.1021/JO00134A027
  17. 10.1021/JO01091A032
  18. 10.1021/NP010471E
  19. 10.1039/B409720N
  20. 10.1055/S-0028-1099520
  21. 10.1055/S-0028-1099570
  22. 10.1055/S-0028-1099844
  23. 10.1055/S-0028-1100193
  24. 10.1055/S-2006-959377
  25. 10.1071/CH9641301
  26. 10.1071/CH9650433
  27. 10.1071/CH9661539
  28. 10.1071/CH9670811
  29. 10.1071/CH9671299
  30. 10.1071/ch9641301
  31. 10.1071/ch9660893
  32. 10.20959/WJPPS20178-9647
  33. 10.3390/MOLECULES15074583

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.