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Molecule
(+)-1-(4-Methoxyphenyl)Ethylamine
CAS: 22038-86-4 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22038-86-4
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
22038-86-4
SMILES
COc1ccc([C@@H](C)N)cc1
InChI Key
JTDGKQNNPKXKII-SSDOTTSWSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m1/s1
Names and Synonyms
- (+)-1-(4-Methoxyphenyl)Ethylamine Common Name
- Benzenemethanamine, 4-methoxy-α-methyl-, (αR)- Synonym
- Benzylamine, p-methoxy-α-methyl-, (R)-(+)- Synonym
- Benzenemethanamine, 4-methoxy-α-methyl-, (R)- Synonym
- (αR)-4-Methoxy-α-methylbenzenemethanamine Synonym
- (+)-α-(p-Methoxyphenyl)ethylamine Synonym
- (+)-p-Methoxy-α-phenylethylamine Synonym
- (R)-1-(4-Methoxyphenyl)ethylamine Synonym
- (R)-1-(p-Methoxyphenyl)ethylamine Synonym
- (R)-4-Methoxy-α-methylbenzylamine Synonym
- (R)-(+)-1-(4-Methoxyphenyl)ethylamine Synonym
- ((R)-α-Methyl-p-Methoxybenzyl)amine Synonym
- [(1R)-1-[4-(Methyloxy)phenyl]ethyl]amine Synonym
- (R)-1-(4-Methoxyphenyl)ethylamine Synonym
- (+)-1-(4-Methoxyphenyl)ethylamine Synonym
- (R)-1-(4-Methoxyphenyl)ethanamine Synonym
- (R)-(+)-4-Methoxyphenylethylamine Synonym
- (R)-4-Methoxy-α-methylbenzylamine Synonym
- (R)-(+)-4-Methoxy-α-methylbenzylamine Synonym
- (1R)-1-(4-Methoxyphenyl)ethanamine Synonym
- (R)-(+)-4-Methoxy-α-methylbenzylamine 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 | |
| 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/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTDGKQNNPKXKII-SSDOTTSWSA-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
