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Molecule
2-Methoxyphenethylamine
CAS: 2045-79-6 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2045-79-6
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
2045-79-6
SMILES
COc1ccccc1CCN
InChI Key
WSWPCNMLEVZGSM-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3
Names and Synonyms
- 2-Methoxyphenethylamine Synonym
- Benzeneethanamine, 2-methoxy- Synonym
- Phenethylamine, o-methoxy- Synonym
- 2-Methoxybenzeneethanamine Synonym
- 2-(o-Methoxyphenyl)ethylamine Synonym
- 2-Methoxyphenylethylamine Synonym
- o-Methoxyphenylethylamine Synonym
- 2-Methoxyphenethylamine Synonym
- o-Methoxy-β-phenylethylamine Synonym
- 2-(2-Methoxyphenyl)ethanamine Synonym
- 2-(2-Methoxyphenyl)ethylamine Synonym
- o-Methoxyphenethylamine Synonym
- 2-(2-Methoxyphenyl)ethan-1-amine Synonym
- 1-Amino-2-(2-methoxyphenyl)-ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.209 g/mol | RDKit | |
| Boiling Point | 236.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSWPCNMLEVZGSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxyphenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.1964 | RDKit |
| Molar Refractivity | 45.75240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 151.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
