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Molecule
2-(4-Methoxyphenyl)Ethylamine
CAS: 55-81-2 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-81-2
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
55-81-2
SMILES
COc1ccc(CCN)cc1
InChI Key
LTPVSOCPYWDIFU-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
Names and Synonyms
- 2-(4-Methoxyphenyl)Ethylamine Systematic Name
- Benzeneethanamine, 4-methoxy- Synonym
- Phenethylamine, p-methoxy- Synonym
- 4-Methoxybenzeneethanamine Synonym
- Homoanisylamine Synonym
- p-Methoxyphenethylamine Synonym
- Tyramine, O-methyl- Synonym
- 4-Methoxyphenethylamine Synonym
- 4-Methoxyphenylethylamine Synonym
- 2-(p-Methoxyphenyl)ethylamine Synonym
- 4-Methoxy-β-phenethylamine Synonym
- 2-(4-Methoxyphenyl)ethylamine Synonym
- 4-Methoxy-β-phenylethylamine Synonym
- O-Methyltyramine Synonym
- 2-(4-Methoxyphenyl)ethanamine Synonym
- NSC 43687 Synonym
- [2-[4-(Methyloxy)phenyl]ethyl]amine Synonym
- Tyramine methyl ether Synonym
- 2-(4-Methoxyphenyl)ethan-1-amine Synonym
- 1-(4-Methoxybenzyl)-N-methylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20900000000003 g/mol | RDKit | |
| 151.209 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0365 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1)CCN)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTPVSOCPYWDIFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.0-46.3 °C | CAS Common Chemistry |
| Name | 2-(4-Methoxyphenyl)ethylamine | 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 | 1.1964000000000001 | RDKit |
| 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 | 138-140 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 151.21 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
