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Molecule
Benzenemethanamine, 2,4-Dimethoxy-, Hydrochloride (1:1)
CAS: 20781-21-9 · C9H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20781-21-9
- Molecular Formula
- C9H14ClNO2
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
20781-21-9
SMILES
COc1ccc(CN)c(OC)c1.Cl
InChI Key
KJOWSAVFSCSBMZ-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenemethanamine, 2,4-Dimethoxy-, Hydrochloride (1:1) Synonym
- Benzenemethanamine, 2,4-dimethoxy-, hydrochloride (1:1) Synonym
- Benzylamine, 2,4-dimethoxy-, hydrochloride Synonym
- Benzenemethanamine, 2,4-dimethoxy-, hydrochloride Synonym
- 2,4-Dimethoxybenzylamine hydrochloride Synonym
- (2,4-Dimethoxyphenyl)methanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.669 g/mol | RDKit | |
| 203.666 g/mol | chempirical lib | |
| 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 |
| 44.48 Ų | RDKit | |
| LogP | 1.5842999999999998 | RDKit |
| 1.5843 | RDKit | |
| Molar Refractivity | 54.68540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 203.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 203.67 g/mol. Edit any field — others recompute live.
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