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(Αs)-4-Methoxy-Α-Methylbenzenemethanamine
CAS: 41851-59-6 | C9H13NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
41851-59-6
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
(Αs)-4-Methoxy-Α-Methylbenzenemethanamine
Benzenemethanamine, 4-methoxy-α-methyl-, (αS)-
Benzenemethanamine, 4-methoxy-α-methyl-, (S)-
(αS)-4-Methoxy-α-methylbenzenemethanamine
(-)-α-(4-Methoxyphenyl)ethylamine
(1S)-1-(4-Methoxyphenyl)ethylamine
(-)-α-(p-Methoxyphenyl)ethylamine
(-)-p-Methoxy-α-phenylethylamine
(S)-1-(4-Methoxyphenyl)ethylamine
(S)-(-)-1-(4-Methoxyphenyl)ethylamine
(S)-4-Methoxyphenylethylamine
(-)-[(S)-1-(4-Methoxyphenyl)ethyl]amine
[(1S)-1-[4-(Methyloxy)phenyl]ethyl]amine
(S)-1-(p-Methoxyphenyl)ethylamine
(S)-1-(4-Methoxyphenyl)ethanamine
(1S)-1-[4-(Methyloxy)phenyl]ethanamine
(1S)-1-(4-Methoxyphenyl)ethanamine
(S)-(-)-4-Methoxy-α-methylbenzylamine
(S)-1-(4-Methoxyphenyl)ethan-1-amine
(S)-4-Methoxy-α-methylbenzylamine
(1S)-1-(4-Methoxyphenyl)ethanamine
(1S)-1-(4-Methoxyphenyl)ethan-1-amine
Identifiers:
SMILES:
COc1ccc([C@H](C)N)cc1
InChI:
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
Key Properties
Boiling Point
72 °C @ Press: 0.5 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Boiling Point | 72 °C @ Press: 0.5 Torr | 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/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTDGKQNNPKXKII-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | (αS)-4-Methoxy-α-methylbenzenemethanamine | 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 |
| Molar Refractivity | 45.596400000000024 | RDKit |
