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2-Methoxyphenethylamine
CAS: 2045-79-6 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2045-79-6
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
2-Methoxyphenethylamine
Benzeneethanamine, 2-methoxy-
Phenethylamine, o-methoxy-
2-Methoxybenzeneethanamine
2-(o-Methoxyphenyl)ethylamine
2-Methoxyphenylethylamine
o-Methoxyphenylethylamine
2-Methoxyphenethylamine
o-Methoxy-β-phenylethylamine
2-(2-Methoxyphenyl)ethanamine
2-(2-Methoxyphenyl)ethylamine
o-Methoxyphenethylamine
2-(2-Methoxyphenyl)ethan-1-amine
1-Amino-2-(2-methoxyphenyl)-ethane
Identifiers:
SMILES:
COc1ccccc1CCN
InChI:
InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3
Key Properties
Boiling Point
236.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.099714036 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 | RDKit |
