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Molecule
3,4-Dimethoxyphenethylamine
CAS: 120-20-7 · C10H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-20-7
- Molecular Formula
- C10H15NO2
- Molecular Mass
- 181.23 g/mol
Identifiers
CAS Registry Number
120-20-7
SMILES
COc1ccc(CCN)cc1OC
InChI Key
ANOUKFYBOAKOIR-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
Names and Synonyms
- 3,4-Dimethoxyphenethylamine Systematic Name
- Benzeneethanamine, 3,4-dimethoxy- Synonym
- Phenethylamine, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxybenzeneethanamine Synonym
- 3,4-Di-O-methyldopamine Synonym
- β-(3,4-Dimethoxyphenyl)ethylamine Synonym
- 3,4-Dimethoxy-β-phenylethylamine Synonym
- DIMPEA Synonym
- DMPE Synonym
- DMPEA Synonym
- Homoveratrylamine Synonym
- 2-(3,4-Dimethoxyphenyl)ethylamine Synonym
- 3,4-Dimethoxyphenethylamine Synonym
- Dopamine dimethyl ether Synonym
- O,O-Dimethyldopamine Synonym
- 2-(3,4-Dimethoxyphenyl)ethanamine Synonym
- NSC 16948 Synonym
- NSC 26152 Synonym
- NSC 6328 Synonym
- 2-(3,4-Dimethoxyphenyl)-1-aminoethane Synonym
- 2-(3,4-Dimethoxyphenyl)ethan-1-amine Synonym
- 2-(3,4-Dimethoxyphenyl)ethaneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.23 g/mol | CAS Common Chemistry |
| 181.235 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,4-Dimethoxyphenethylamine | CAS Common Chemistry |
| Boiling Point | 163-165 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1OC)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANOUKFYBOAKOIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxyphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| 44.48 Ų | RDKit | |
| LogP | 1.205 | RDKit |
| Molar Refractivity | 52.30440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 181.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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.
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MW = 181.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2.
