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Molecule
2-Methyltetrahydroquinoline
CAS: 1780-19-4 · C10H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1780-19-4
- Molecular Formula
- C10H13N
- Molecular Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
1780-19-4
SMILES
CC1CCc2ccccc2N1
InChI Key
JZICUKPOZUKZLL-UHFFFAOYSA-N
InChI
InChI=1S/C10H13N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8,11H,6-7H2,1H3
Names and Synonyms
- 2-Methyltetrahydroquinoline Synonym
- Quinoline, 1,2,3,4-tetrahydro-2-methyl- Synonym
- Quinaldine, 1,2,3,4-tetrahydro- Synonym
- 1,2,3,4-Tetrahydro-2-methylquinoline Synonym
- 2-Methyl-1,2,3,4-tetrahydroquinoline Synonym
- 1,2,3,4-Tetrahydroquinaldine Synonym
- NSC 65607 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methyltetrahydroquinoline | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8,11H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZICUKPOZUKZLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1,2,3,4-tetrahydroquinoline | CAS Common Chemistry |
| 2-Methyltetrahydroquinoline | 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 | 2.4332000000000003 | RDKit |
| 2.4332 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 47.84770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 147.104799416 g/mol | RDKit |
| Boiling Point | 125 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
