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Molecule
3,4,5-Trimethoxybenzylamine
CAS: 18638-99-8 · C10H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18638-99-8
- Molecular Formula
- C10H15NO3
- Molecular Mass
- 197.23 g/mol
Identifiers
CAS Registry Number
18638-99-8
SMILES
COc1cc(CN)cc(OC)c1OC
InChI Key
YUPUSBMJCFBHAP-UHFFFAOYSA-N
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
Names and Synonyms
- 3,4,5-Trimethoxybenzylamine Systematic Name
- Benzenemethanamine, 3,4,5-trimethoxy- Synonym
- Benzylamine, 3,4,5-trimethoxy- Synonym
- 3,4,5-Trimethoxybenzenemethanamine Synonym
- 3,4,5-Trimethoxybenzylamine Synonym
- 3,4,5-Trimethoxyphenylmethylamine Synonym
- NSC 101336 Synonym
- (3,4,5-Trimethoxyphenyl)methanamine Synonym
- 3,4,5-Tris(methyloxy)benzylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.23 g/mol | CAS Common Chemistry |
| 197.23399999999998 g/mol | RDKit | |
| 197.234 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 |
| 53.71 Ų | RDKit | |
| LogP | 1.1711 | RDKit |
| Molar Refractivity | 53.98940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 197.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 197.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO3.
