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Molecule
(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
Identifiers
CAS Registry Number
41851-59-6
SMILES
COc1ccc([C@H](C)N)cc1
InChI Key
JTDGKQNNPKXKII-ZETCQYMHSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3/t7-/m0/s1
Names and Synonyms
- (Αs)-4-Methoxy-Α-Methylbenzenemethanamine Common Name
- Benzenemethanamine, 4-methoxy-α-methyl-, (αS)- Synonym
- Benzenemethanamine, 4-methoxy-α-methyl-, (S)- Synonym
- (αS)-4-Methoxy-α-methylbenzenemethanamine Synonym
- (-)-α-(4-Methoxyphenyl)ethylamine Synonym
- (1S)-1-(4-Methoxyphenyl)ethylamine Synonym
- (-)-α-(p-Methoxyphenyl)ethylamine Synonym
- (-)-p-Methoxy-α-phenylethylamine Synonym
- (S)-1-(4-Methoxyphenyl)ethylamine Synonym
- (S)-(-)-1-(4-Methoxyphenyl)ethylamine Synonym
- (S)-4-Methoxyphenylethylamine Synonym
- (-)-[(S)-1-(4-Methoxyphenyl)ethyl]amine Synonym
- [(1S)-1-[4-(Methyloxy)phenyl]ethyl]amine Synonym
- (S)-1-(p-Methoxyphenyl)ethylamine Synonym
- (S)-1-(4-Methoxyphenyl)ethanamine Synonym
- (1S)-1-[4-(Methyloxy)phenyl]ethanamine Synonym
- (1S)-1-(4-Methoxyphenyl)ethanamine Synonym
- (S)-(-)-4-Methoxy-α-methylbenzylamine Synonym
- (S)-1-(4-Methoxyphenyl)ethan-1-amine Synonym
- (S)-4-Methoxy-α-methylbenzylamine Synonym
- (1S)-1-(4-Methoxyphenyl)ethanamine Synonym
- (1S)-1-(4-Methoxyphenyl)ethan-1-amine 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-/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 |
| 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 | 72 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
