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Molecule
2,3-Dimethoxybenzylamine
CAS: 4393-09-3 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4393-09-3
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
4393-09-3
SMILES
COc1cccc(CN)c1OC
InChI Key
LVMPWFJVYMXSNY-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3
Names and Synonyms
- 2,3-Dimethoxybenzylamine Synonym
- Benzenemethanamine, 2,3-dimethoxy- Synonym
- 2,3-Dimethoxybenzenemethanamine Synonym
- o-Veratrylamine Synonym
- Benzylamine, 2,3-dimethoxy- Synonym
- 2,3-Dimethoxybenzylamine Synonym
- [(2,3-Dimethoxyphenyl)methyl]amine Synonym
- (2,3-Dimethoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1243 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=CC(=C1OC)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVMPWFJVYMXSNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 2,3-Dimethoxybenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.1624999999999999 | RDKit |
| 1.1625 | RDKit | |
| Molar Refractivity | 47.437400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
| Boiling Point | 137 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| 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 = 167.21 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
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