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Molecule
1-(4-Methoxyphenyl)Ethylamine
CAS: 6298-96-0 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6298-96-0
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
6298-96-0
SMILES
COc1ccc(C(C)N)cc1
InChI Key
JTDGKQNNPKXKII-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3
Names and Synonyms
- 1-(4-Methoxyphenyl)Ethylamine Systematic Name
- Benzenemethanamine, 4-methoxy-α-methyl- Synonym
- Benzylamine, p-methoxy-α-methyl- Synonym
- 4-Methoxy-α-methylbenzenemethanamine Synonym
- 1-(4-Methoxyphenyl)ethylamine Synonym
- p-Methoxy-α-phenylethylamine Synonym
- (±)-p-Methoxy-α-methylbenzylamine Synonym
- (±)-α-(p-Methoxyphenyl)ethylamine Synonym
- (±)-p-Methoxy-α-phenylethylamine Synonym
- α-Methyl-p-methoxybenzylamine Synonym
- α-(p-Methoxyphenyl)ethylamine Synonym
- α-Methyl-4-methoxybenzenemethanamine Synonym
- 1-(p-Methoxyphenyl)ethylamine Synonym
- p-Methoxy-α-methylbenzylamine Synonym
- NSC 42442 Synonym
- (±)-1-(4-Methoxyphenyl)ethylamine Synonym
- α-Methyl-4-methoxybenzylamine Synonym
- 1-(4-Methoxyphenyl)ethan-1-amine Synonym
- 1-(4-Methoxyphenyl)ethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0308 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1)C(N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTDGKQNNPKXKII-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Methoxyphenyl)ethylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.7148999999999999 | RDKit |
| 1.7149 | RDKit | |
| 1.79 | chempirical lib | |
| Molar Refractivity | 45.596400000000024 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 | 125-126 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 151.21 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
