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Molecule
Tryptamine
CAS: 61-54-1 · C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61-54-1
- Molecular Formula
- C10H12N2
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
61-54-1
SMILES
NCCc1c[nH]c2ccccc12
InChI Key
APJYDQYYACXCRM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Names and Synonyms
- Tryptamine Common Name
- 1H-Indole-3-ethanamine Synonym
- Indole, 3-(2-aminoethyl)- Synonym
- 3-(2-Aminoethyl)indole Synonym
- 2-(3-Indolyl)ethylamine Synonym
- Tryptamine Synonym
- Tryptamin Synonym
- β-(3-Indolyl)ethylamine Synonym
- 3-Indoleethylamine Synonym
- 2-(1H-Indol-3-yl)ethylamine Synonym
- 2-(1H-Indol-3-yl)ethanamine Synonym
- NSC 165212 Synonym
- 3-Indoleethanamine Synonym
- 3-(2-Aminoethyl)-1H-indole Synonym
- 2-(1H-Indol-3-yl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.21999999999997 g/mol | RDKit | |
| 161.228 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tryptamine | CAS Common Chemistry |
| Canonical SMILES | NCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Tryptamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.81 Ų | RDKit |
| 38.02 Ų | chempirical lib | |
| LogP | 1.6691 | RDKit |
| 1.69 | chempirical lib | |
| Molar Refractivity | 51.05710000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 160.100048384 g/mol | RDKit |
| Boiling Point | 137 °C @ 0.15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2.
