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(+)-1-Phenyl-1,2,3,4-Tetrahydroisoquinoline
CAS: 118864-75-8 | C15H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118864-75-8
Molecular Formula:
C15H15N
Molecular Mass:
209.29 g/mol
Names and Synonyms:
(+)-1-Phenyl-1,2,3,4-Tetrahydroisoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (1S)-
Isoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (S)-
(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(S)-(+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(-)-(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
(S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
Identifiers:
SMILES:
c1ccc([C@@H]2NCCc3ccccc32)cc1
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
Key Properties
Melting Point
80-82 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.29 g/mol | CAS Common Chemistry |
| 209.29200000000003 g/mol | RDKit | |
| 209.12044948 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 |
| Molar Refractivity | 66.43370000000003 | RDKit |
