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Molecule
(+)-1-Phenyl-1,2,3,4-Tetrahydroisoquinoline
CAS: 118864-75-8 · C15H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118864-75-8
- Molecular Formula
- C15H15N
- Molecular Mass
- 209.29 g/mol
Identifiers
CAS Registry Number
118864-75-8
SMILES
c1ccc([C@@H]2NCCc3ccccc32)cc1
InChI Key
PRTRSEDVLBBFJZ-HNNXBMFYSA-N
InChI
InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
Names and Synonyms
- (+)-1-Phenyl-1,2,3,4-Tetrahydroisoquinoline Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (1S)- Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (S)- Synonym
- (1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline Synonym
- (S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (S)-(+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (-)-(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline Synonym
- (S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.29200000000003 g/mol | RDKit | |
| 209.292 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C2NCCC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PRTRSEDVLBBFJZ-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.9217000000000013 | RDKit |
| 2.9217 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 66.43370000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 209.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15N.
