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(Αs)-N,N,Α-Trimethylbenzenemethanamine
CAS: 17279-31-1 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17279-31-1
Molecular Formula:
C10H15N
Molecular Weight:
149.23699999999997 g/mol
Names and Synonyms:
(Αs)-N,N,Α-Trimethylbenzenemethanamine
Benzenemethanamine, N,N,α-trimethyl-, (αS)-
Benzylamine, N,N,α-trimethyl-, (S)-(-)-
Benzenemethanamine, N,N,α-trimethyl-, (S)-
(αS)-N,N,α-Trimethylbenzenemethanamine
S-(-)-N,N-Dimethyl-1-phenylethylamine
(S)-N,N,α-Trimethylbenzenemethanamine
(S)-N,N-Dimethyl-1-phenylethylamine
(S)-[1-(Dimethylamino)ethyl]benzene
Dimethyl((S)-1-phenylethyl)amine
(1S)-N,N-Dimethyl-1-phenylethanamine
(-)-(S)-N,N-Dimethyl-1-phenylethylamine
Identifiers:
SMILES:
C[C@@H](c1ccccc1)N(C)C
InChI:
InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m0/s1
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.23699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3092000000000006 | RDKit |
| molecular_mass | 149.24 g/mol | Legacy Database |
| cas-boiling-point | 62 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C(N(C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=BVURNMLGDQYNAF-VIFPVBQESA-N None | Legacy Database |
| cas-name | (αS)-N,N,α-Trimethylbenzenemethanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.54400000000003 | RDKit |
