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Molecule
3-Methoxyphenethylamine
CAS: 2039-67-0 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2039-67-0
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
2039-67-0
SMILES
COc1cccc(CCN)c1
InChI Key
WJBMRZAHTUFBGE-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
Names and Synonyms
- 3-Methoxyphenethylamine Synonym
- Benzeneethanamine, 3-methoxy- Synonym
- Phenethylamine, m-methoxy- Synonym
- 3-Methoxybenzeneethanamine Synonym
- 3-Methoxy-β-phenethylamine Synonym
- m-Methoxyphenethylamine Synonym
- 3-Methoxyphenylethylamine Synonym
- 3-Methoxyphenethylamine Synonym
- 2-(3-Methoxyphenyl)ethylamine Synonym
- 2-(m-Methoxyphenyl)ethylamine Synonym
- m-Methoxy-β-phenylethylamine Synonym
- 2-(3-Methoxyphenyl)ethanamine Synonym
- NSC 124706 Synonym
- 2-(3-Methoxyphenyl)-1-ethanamine Synonym
- [2-[3-(Methyloxy)phenyl]ethyl]amine Synonym
- 1-(2-Aminoethyl)-3-methoxybenzene 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 | |
| Canonical SMILES | O(C1=CC=CC(=C1)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJBMRZAHTUFBGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
| Boiling Point | 128 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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.
