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6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CAS: 1745-07-9 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1745-07-9
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
1745-07-9
SMILES
COc1cc2c(cc1OC)CNCC2
InChI Key
CEIXWJHURKEBMQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3
Names and Synonyms
- 6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy- Synonym
- 1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinoline Synonym
- 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline Synonym
- Heliamine Synonym
- 6,7-Dimethoxy-3,4-dihydro-1H-isoquinoline Synonym
- THQ2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999995 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C2C(=CC1OC)CCNC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CEIXWJHURKEBMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.490000000000002 Ų | RDKit |
| 30.49 Ų | RDKit | |
| LogP | 1.3495 | RDKit |
| Molar Refractivity | 54.956700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
| Boiling Point | 175 °C @ 10 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 |
|---|
200 ppm
180
160
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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
Related
Related molecules
Other compounds with formula C11H15NO2.
