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Methyltryptamine
CAS: 61-49-4 | C11H14N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
61-49-4
Molecular Formula:
C11H14N2
Molecular Mass:
174.25 g/mol
Names and Synonyms:
Methyltryptamine
1H-Indole-3-ethanamine, N-methyl-
Indole, 3-[2-(methylamino)ethyl]-
N-Methyl-1H-indole-3-ethanamine
Dipterine
Methyltryptamine
N-Methyltryptamine
Nb-Methyltryptamine
Monomethyltryptamine
N-Monomethyltryptamine
Nω-Methyltryptamine
3-(2-Methylaminoethyl)indole
3-[2-(Methylamino)ethyl]-1H-indole
N10-Methyltryptamine
[2-(1H-Indol-3-yl)ethyl]methylamine
2-(1H-Indol-3-yl)-N-methylethanamine
Identifiers:
SMILES:
CNCCc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
Key Properties
Boiling Point
160-170 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
90 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.115698448 g/mol | RDKit | |
| Boiling Point | 160-170 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC=C2CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCIKQJBVUNUXLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Methyltryptamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.82 Ų | RDKit |
| LogP | 1.9298 | RDKit |
| Molar Refractivity | 55.92940000000003 | RDKit |
