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Molecule
3-Methoxytyramine
CAS: 554-52-9 · C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 554-52-9
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
554-52-9
SMILES
COc1cc(CCN)ccc1O
InChI Key
DIVQKHQLANKJQO-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
Names and Synonyms
- 3-Methoxytyramine Systematic Name
- 3-Methoxydopamine Synonym
- 3-Methoxytyramine Synonym
- 4-Hydroxy-3-methoxy-β-phenethylamine Synonym
- 4-Hydroxy-3-methoxyphenylethylamine Synonym
- 3-O-Methyldopamine Synonym
- 4-Hydroxy-3-methoxy-2-phenethylamine Synonym
- β-(4-Hydroxy-3-methoxyphenyl)ethylamine Synonym
- 3-MT Synonym
- 2-(4-Hydroxy-3-methoxyphenyl)ethylamine Synonym
- 3-Methoxy-p-tyramine Synonym
- Phenol, 4-(2-aminoethyl)-2-methoxy- Synonym
- Guaiacol, 4-(2-aminoethyl)- Synonym
- 4-(2-Aminoethyl)-2-methoxyphenol Synonym
- Dopamine, 3-methoxy- Synonym
- Homovanillylamine Synonym
- 3-Methoxy-4-hydroxyphenethylamine Synonym
- 3-Methoxy-4-hydroxyphenylethylamine Synonym
- 4-Hydroxy-3-methoxyphenethylamine Synonym
- Homovanillinamine Synonym
- 2-Methoxy-4-(2-aminoethyl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20800000000003 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methoxytyramine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 3-Methoxytyramine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| 55.48 Ų | RDKit | |
| LogP | 0.9019999999999999 | RDKit |
| 0.902 | RDKit | |
| Molar Refractivity | 47.41720000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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