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Molecule
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
Identifiers
CAS Registry Number
61-49-4
SMILES
CNCCc1c[nH]c2ccccc12
InChI Key
NCIKQJBVUNUXLW-UHFFFAOYSA-N
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
Names and Synonyms
- Methyltryptamine Common Name
- 1H-Indole-3-ethanamine, N-methyl- Synonym
- Indole, 3-[2-(methylamino)ethyl]- Synonym
- N-Methyl-1H-indole-3-ethanamine Synonym
- Dipterine Synonym
- Methyltryptamine Synonym
- N-Methyltryptamine Synonym
- Nb-Methyltryptamine Synonym
- Monomethyltryptamine Synonym
- N-Monomethyltryptamine Synonym
- Nω-Methyltryptamine Synonym
- 3-(2-Methylaminoethyl)indole Synonym
- 3-[2-(Methylamino)ethyl]-1H-indole Synonym
- N10-Methyltryptamine Synonym
- [2-(1H-Indol-3-yl)ethyl]methylamine Synonym
- 2-(1H-Indol-3-yl)-N-methylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.247 g/mol | RDKit | |
| 175.255 g/mol | chempirical lib | |
| 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 |
| 2.08 | chempirical lib | |
| Molar Refractivity | 55.92940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 174.115698448 g/mol | RDKit |
| Boiling Point | 160-170 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 174.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2.
