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Molecule
5-Methoxy-N,N-Dimethyl-1H-Indole-3-Methanamine
CAS: 16620-52-3 · C12H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16620-52-3
- Molecular Formula
- C12H16N2O
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
16620-52-3
SMILES
COc1ccc2[nH]cc(CN(C)C)c2c1
InChI Key
GOERTRUXQHDLHC-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
Names and Synonyms
- 5-Methoxy-N,N-Dimethyl-1H-Indole-3-Methanamine Systematic Name
- 1H-Indole-3-methanamine, 5-methoxy-N,N-dimethyl- Synonym
- 5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine Synonym
- 5-Methoxygramine Synonym
- NSC 88885 Synonym
- 3-Dimethylaminomethyl-5-methoxyindole Synonym
- 5-Methoxy-3-(dimethylaminomethyl)indole Synonym
- [(5-Methoxy-1H-indol-3-yl)methyl]dimethylamine Synonym
- 1-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine Synonym
- Indole, 3-[(dimethylamino)methyl]-5-methoxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.273 g/mol | RDKit | |
| 205.281 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOERTRUXQHDLHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127.5-128.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.259999999999998 Ų | RDKit |
| 28.26 Ų | RDKit | |
| LogP | 2.2381 | RDKit |
| 2.18 | chempirical lib | |
| Molar Refractivity | 62.24170000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 204.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
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