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3-Methoxyphenethylamine
CAS: 2039-67-0 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2039-67-0
Molecular Formula:
C9H13NO
Molecular Weight:
151.20899999999997 g/mol
Names and Synonyms:
3-Methoxyphenethylamine
Benzeneethanamine, 3-methoxy-
Phenethylamine, m-methoxy-
3-Methoxybenzeneethanamine
3-Methoxy-β-phenethylamine
m-Methoxyphenethylamine
3-Methoxyphenylethylamine
3-Methoxyphenethylamine
2-(3-Methoxyphenyl)ethylamine
2-(m-Methoxyphenyl)ethylamine
m-Methoxy-β-phenylethylamine
2-(3-Methoxyphenyl)ethanamine
NSC 124706
2-(3-Methoxyphenyl)-1-ethanamine
[2-[3-(Methyloxy)phenyl]ethyl]amine
1-(2-Aminoethyl)-3-methoxybenzene
Identifiers:
SMILES:
COc1cccc(CCN)c1
InChI:
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.20899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 35.25 Ų | RDKit |
| Physical Properties | LogP | 1.1964 | RDKit |
| molecular_mass | 151.21 g/mol | Legacy Database | |
| cas-boiling-point | 128 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | O(C1=CC=CC(=C1)CCN)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WJBMRZAHTUFBGE-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Methoxyphenethylamine | Legacy Database | |
| Molar | Molar Refractivity | 45.75240000000002 | RDKit |
