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2-(4-Methoxyphenyl)Ethylamine
CAS: 55-81-2 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-81-2
Molecular Formula:
C9H13NO
Molecular Weight:
151.20900000000003 g/mol
Names and Synonyms:
2-(4-Methoxyphenyl)Ethylamine
1-(4-Methoxybenzyl)-N-methylamine
2-(4-Methoxyphenyl)ethan-1-amine
Tyramine methyl ether
[2-[4-(Methyloxy)phenyl]ethyl]amine
NSC 43687
2-(4-Methoxyphenyl)ethanamine
O-Methyltyramine
4-Methoxy-β-phenylethylamine
2-(4-Methoxyphenyl)ethylamine
4-Methoxy-β-phenethylamine
2-(p-Methoxyphenyl)ethylamine
4-Methoxyphenylethylamine
4-Methoxyphenethylamine
Tyramine, O-methyl-
p-Methoxyphenethylamine
Homoanisylamine
4-Methoxybenzeneethanamine
Phenethylamine, p-methoxy-
Benzeneethanamine, 4-methoxy-
Identifiers:
SMILES:
COc1ccc(CCN)cc1
InChI:
InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.21 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database | |
| cas-boiling-point | 138-140 °C @ Press: 20 Torr | Legacy Database | |
| cas-canonical-smile | O(C1=CC=C(C=C1)CCN)C | Legacy Database | |
| cas-density | 1.0365 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LTPVSOCPYWDIFU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 44.0-46.3 °C | Legacy Database | |
| cas-name | 2-(4-Methoxyphenyl)ethylamine | Legacy Database | |
| LogP | 1.1964000000000001 | RDKit | |
| Molecular | Molecular Weight | 151.20900000000003 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 |
| Molar | Molar Refractivity | 45.75240000000002 | RDKit |
