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Molecule
2-Naphthalenamine, 1,2,3,4-Tetrahydro-5-Methoxy-, Hydrochloride (1:1), (2S)-
CAS: 58349-17-0 · C11H16ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58349-17-0
- Molecular Formula
- C11H16ClNO
- Molecular Mass
- 213.71 g/mol
Identifiers
CAS Registry Number
58349-17-0
SMILES
COc1cccc2c1CC[C@H](N)C2.Cl
InChI Key
CGLCAQWQPIFKRX-FVGYRXGTSA-N
InChI
InChI=1S/C11H15NO.ClH/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11;/h2-4,9H,5-7,12H2,1H3;1H/t9-;/m0./s1
Names and Synonyms
- 2-Naphthalenamine, 1,2,3,4-Tetrahydro-5-Methoxy-, Hydrochloride (1:1), (2S)- Systematic Name
- 2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-, hydrochloride (1:1), (2S)- Synonym
- 2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-, hydrochloride, (S)- Synonym
- 2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-, hydrochloride, (2S)- Synonym
- (S)-2-Amino-5-methoxytetralin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.71 g/mol | CAS Common Chemistry |
| 213.70799999999997 g/mol | RDKit | |
| 213.708 g/mol | RDKit | |
| 213.705 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=CC2=C1CCC(N)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO.ClH/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11;/h2-4,9H,5-7,12H2,1H3;1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CGLCAQWQPIFKRX-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 262-265 °C | CAS Common Chemistry |
| Name | 2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-, hydrochloride (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.9330000000000003 | RDKit |
| 1.933 | RDKit | |
| Molar Refractivity | 60.24240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 213.092041812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 213.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO.
