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1-Methyl-1,2,3,4-Tetrahydroisoquinoline
CAS: 4965-09-7 | C10H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4965-09-7
Molecular Formula:
C10H13N
Molecular Weight:
147.22099999999998 g/mol
Names and Synonyms:
1-Methyl-1,2,3,4-Tetrahydroisoquinoline
1-Methyl-1,2,3,4-tetrahydroisoquinoline
1,2,3,4-Tetrahydro-1-methylisoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-1-methyl-
Identifiers:
SMILES:
CC1NCCc2ccccc21
InChI:
InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.22099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8933 | RDKit |
| molecular_mass | 147.22 g/mol | Legacy Database |
| cas-canonical-smile | C=1C=CC2=C(C1)CCNC2C None | Legacy Database |
| cas-inchi | InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QPILYVQSKNWRDD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methyl-1,2,3,4-tetrahydroisoquinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.563700000000026 | RDKit |
