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2,3-Dimethoxybenzylamine
CAS: 4393-09-3 | C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4393-09-3
Molecular Formula:
C9H13NO2
Molecular Mass:
167.21 g/mol
Names and Synonyms:
2,3-Dimethoxybenzylamine
Benzenemethanamine, 2,3-dimethoxy-
2,3-Dimethoxybenzenemethanamine
o-Veratrylamine
Benzylamine, 2,3-dimethoxy-
2,3-Dimethoxybenzylamine
[(2,3-Dimethoxyphenyl)methyl]amine
(2,3-Dimethoxyphenyl)methanamine
Identifiers:
SMILES:
COc1cccc(CN)c1OC
InChI:
InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3
Key Properties
Boiling Point
137 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
229-230 °C @ Solvent: Dimethylformamide
CAS Common Chemistry
Density
1.12 g/cm³
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 | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| 167.094628656 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1243 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 137 °C @ Press: 11 Torr | 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 |
| LogP | 1.1624999999999999 | RDKit |
| Molar Refractivity | 47.437400000000025 | RDKit |
