Metabolite N,N-Dimethyltryptamine

Name

N,N-Dimethyltryptamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 188.2688
Monoisotopic: 188.131348522

Chemical Formula

C₁₂H₁₆N₂

InChI Key

DMULVCHRPCFFGV-UHFFFAOYSA-N

InChI

InChI=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

IUPAC Name

[2-(1H-indol-3-yl)ethyl]dimethylamine

SMILES

CN(C)CCC1=CNC2=CC=CC=C12

Reactions

Melatonin

5-Methoxytryptamine
- 5-Methoxytryptamine
  
  Pinoline
- 5-Methoxytryptamine
  
  Bufotenine
  - Bufotenine
    
    N,N-Dimethyltryptamine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9200000000-042153089cdf3d352d46
GC-MS Spectrum - EI-B	GC-MS	splash10-0a4i-9100000000-27639de9acc9e554bfc8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-964cda507453566a754c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-0ccbea418ac44128af5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-3900000000-8427953a4362f31207a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-5900000000-209a5fdd81dd2df1b9c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-1900000000-56c06123c462da4629fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-648779a5a1431b6327c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-964cda507453566a754c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-0ccbea418ac44128af5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-3900000000-8427953a4362f31207a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-5900000000-209a5fdd81dd2df1b9c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016u-1900000000-56c06123c462da4629fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-648779a5a1431b6327c3
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.8212888	predicted	DarkChem Lite v0.1.0
[M-H]-	147.5440888	predicted	DarkChem Lite v0.1.0
[M-H]-	136.65102	predicted	DeepCCS 1.0 (2019)
[M-H]-	146.8212888	predicted	DarkChem Lite v0.1.0
[M-H]-	147.5440888	predicted	DarkChem Lite v0.1.0
[M-H]-	136.65102	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.9761888	predicted	DarkChem Lite v0.1.0
[M+H]+	148.4872888	predicted	DarkChem Lite v0.1.0
[M+H]+	140.47835	predicted	DeepCCS 1.0 (2019)
[M+H]+	146.9761888	predicted	DarkChem Lite v0.1.0
[M+H]+	148.4872888	predicted	DarkChem Lite v0.1.0
[M+H]+	140.47835	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.4181888	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.9311888	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.77785	predicted	DeepCCS 1.0 (2019)
[M+Na]+	147.4181888	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.9311888	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.77785	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0005973
KEGG Compound: C08302
ChemSpider: 5864
BindingDB: 50026868
ChEBI: 28969
ChEMBL: CHEMBL12420
ZINC: ZINC000000897457
Wikipedia: N,N-Dimethyltryptamine

Predicted Properties

Property	Value	Source
Water Solubility	1.69 mg/mL	ALOGPS
logP	2.41	ALOGPS
logP	2.3	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	17.16	Chemaxon
pKa (Strongest Basic)	9.55	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	19.03 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	60.44 m³·mol^-1	Chemaxon
Polarizability	22.32 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite N,N-Dimethyltryptamine

Structure for N,N-Dimethyltryptamine

Collision Cross Sections (CCS)