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Molecule
1-Methyl-1,2,3,4-Tetrahydroisoquinoline
CAS: 4965-09-7 · C10H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4965-09-7
- Molecular Formula
- C10H13N
- Molecular Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
4965-09-7
SMILES
CC1NCCc2ccccc21
InChI Key
QPILYVQSKNWRDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3
Names and Synonyms
- 1-Methyl-1,2,3,4-Tetrahydroisoquinoline Systematic Name
- Isoquinoline, 1,2,3,4-tetrahydro-1-methyl- Synonym
- 1,2,3,4-Tetrahydro-1-methylisoquinoline Synonym
- 1-Methyl-1,2,3,4-tetrahydroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.22 g/mol | CAS Common Chemistry |
| 147.22099999999998 g/mol | RDKit | |
| 147.221 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)CCNC2C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPILYVQSKNWRDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-1,2,3,4-tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8933 | RDKit |
| Molar Refractivity | 46.563700000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 147.104799416 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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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 |
|---|
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 = 147.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N.
