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Benzenemethanamine, 2,4-Dimethoxy-, Hydrochloride (1:1)
CAS: 20781-21-9 | C9H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20781-21-9
Molecular Formula:
C9H14ClNO2
Molecular Mass:
203.67 g/mol
Names and Synonyms:
Benzenemethanamine, 2,4-Dimethoxy-, Hydrochloride (1:1)
Benzenemethanamine, 2,4-dimethoxy-, hydrochloride (1:1)
Benzylamine, 2,4-dimethoxy-, hydrochloride
Benzenemethanamine, 2,4-dimethoxy-, hydrochloride
2,4-Dimethoxybenzylamine hydrochloride
(2,4-Dimethoxyphenyl)methanamine hydrochloride
Identifiers:
SMILES:
COc1ccc(CN)c(OC)c1.Cl
InChI:
InChI=1S/C9H13NO2.ClH/c1-11-8-4-3-7(6-10)9(5-8)12-2;/h3-5H,6,10H2,1-2H3;1H
Key Properties
Melting Point
189-191 °C @ Solvent: Dimethylformamide
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 203.67 g/mol | CAS Common Chemistry |
| 203.669 g/mol | RDKit | |
| 203.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C1=CC=C(C(OC)=C1)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.ClH/c1-11-8-4-3-7(6-10)9(5-8)12-2;/h3-5H,6,10H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJOWSAVFSCSBMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | Benzenemethanamine, 2,4-dimethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.5842999999999998 | RDKit |
| Molar Refractivity | 54.68540000000002 | RDKit |
