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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
Names and Synonyms:
5-Methoxy-N,N-Dimethyl-1H-Indole-3-Methanamine
1H-Indole-3-methanamine, 5-methoxy-N,N-dimethyl-
5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine
5-Methoxygramine
NSC 88885
3-Dimethylaminomethyl-5-methoxyindole
5-Methoxy-3-(dimethylaminomethyl)indole
[(5-Methoxy-1H-indol-3-yl)methyl]dimethylamine
1-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine
Indole, 3-[(dimethylamino)methyl]-5-methoxy-
Identifiers:
SMILES:
COc1ccc2[nH]cc(CN(C)C)c2c1
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
Key Properties
Melting Point
127.5-128.0 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.27299999999997 g/mol | RDKit | |
| 204.126263132 g/mol | RDKit | |
| 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 |
| LogP | 2.2381 | RDKit |
| Molar Refractivity | 62.24170000000003 | RDKit |
