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3,4,5-Trimethoxybenzylamine
CAS: 18638-99-8 | C10H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18638-99-8
Molecular Formula:
C10H15NO3
Molecular Mass:
197.23 g/mol
Names and Synonyms:
3,4,5-Trimethoxybenzylamine
Benzenemethanamine, 3,4,5-trimethoxy-
Benzylamine, 3,4,5-trimethoxy-
3,4,5-Trimethoxybenzenemethanamine
3,4,5-Trimethoxybenzylamine
3,4,5-Trimethoxyphenylmethylamine
NSC 101336
(3,4,5-Trimethoxyphenyl)methanamine
3,4,5-Tris(methyloxy)benzylamine
Identifiers:
SMILES:
COc1cc(CN)cc(OC)c1OC
InChI:
InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
Key Properties
Boiling Point
122 °C
CAS Common Chemistry
Melting Point
227-229 °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
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 | 197.23 g/mol | CAS Common Chemistry |
| 197.23399999999998 g/mol | RDKit | |
| 197.10519334 g/mol | RDKit | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(C=C(OC)C1OC)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUPUSBMJCFBHAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-229 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.71000000000001 Ų | RDKit |
| LogP | 1.1711 | RDKit |
| Molar Refractivity | 53.98940000000003 | RDKit |
