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Molecule
6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline Hydrochloride
CAS: 2328-12-3 · C11H16ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2328-12-3
- Molecular Formula
- C11H16ClNO2
- Molecular Mass
- 229.71 g/mol
Identifiers
CAS Registry Number
2328-12-3
SMILES
COc1cc2c(cc1OC)CNCC2.Cl
InChI Key
SHOWAGCIRTUYNA-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-6,12H,3-4,7H2,1-2H3;1H
Names and Synonyms
- 6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline Hydrochloride Systematic Name
- Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1) Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride Synonym
- Heliamine hydrochloride Synonym
- 1,2,3,4-Tetrahydro-6,7-dimethoxyisoquinoline hydrochloride Synonym
- 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride Synonym
- 6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinoline hydrochloride Synonym
- 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline monohydrochloride Synonym
- 6,7-Bis(methyloxy)-1,2,3,4-tetrahydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.71 g/mol | CAS Common Chemistry |
| 229.70699999999997 g/mol | RDKit | |
| 229.707 g/mol | RDKit | |
| 229.704 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C=1C=C2C(=CC1OC)CCNC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2.ClH/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2;/h5-6,12H,3-4,7H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SHOWAGCIRTUYNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.7712999999999997 | RDKit |
| 1.7713 | RDKit | |
| Molar Refractivity | 62.20470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 229.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 229.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO2.
