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Molecule
6-Methoxy-1,2,3,4-Tetrahydroisoquinoline
CAS: 42923-77-3 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42923-77-3
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
42923-77-3
SMILES
COc1ccc2c(c1)CCNC2
InChI Key
YYTAYINRPUJPNH-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3
Names and Synonyms
- 6-Methoxy-1,2,3,4-Tetrahydroisoquinoline Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6-methoxy- Synonym
- 1,2,3,4-Tetrahydro-6-methoxyisoquinoline Synonym
- 6-Methoxy-1,2,3,4-tetrahydroisoquinoline Synonym
- Longimammatine Synonym
- 6-Methoxy-3,4-dihydro-1H-isoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C2C(=C1)CCNC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYTAYINRPUJPNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methoxy-1,2,3,4-tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 1.3409 | RDKit |
| Molar Refractivity | 48.40470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 163.099714036 g/mol | RDKit |
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 = 163.22 g/mol. Edit any field — others recompute live.
Related
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Acetamide, N-(3,4-dimethylphenyl)-
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Quinoline, 1,2,3,4-tetrahydro-6-methoxy-
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