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(Αs)-N,Α-Dimethylbenzenemethanamine
CAS: 19131-99-8 | C9H13N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
19131-99-8
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
(Αs)-N,Α-Dimethylbenzenemethanamine
Benzenemethanamine, N,α-dimethyl-, (αS)-
Benzylamine, N,α-dimethyl-, (S)-(-)-
Benzenemethanamine, N,α-dimethyl-, (S)-
(αS)-N,α-Dimethylbenzenemethanamine
S-(-)-N,α-Dimethylbenzylamine
(S)-N-Methyl-1-phenylethylamine
(S)-Methyl(1-phenylethyl)amine
N-Methyl-(S)-α-phenylethylamine
N-Methyl-(S)-1-phenylethylamine
(S)-N,α-Dimethylbenzenemethanamine
(S)-N,α-Dimethylbenzylamine
(S)-(-)-N-Methyl-1-phenylethylamine
(S)-α,N-Dimethylbenzylamine
N-Methyl-N-[(1S)-1-phenylethyl]amine
(1S)-N-Methyl-1-phenylethylamine
N-Methyl-N-[(αS)-α-methylbenzyl]amine
(S)-N-Methyl-α-methylbenzylamine
(-)-(S)-α,N-Dimethylbenzylamine
(S)-N-Methyl-1-phenylethanamine
(1S)-N-Methyl-1-phenylethanamine
(S)-N-Methyl-1-phenylethan-1-amine
Identifiers:
SMILES:
CN[C@@H](C)c1ccccc1
InChI:
InChI=1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1
Key Properties
Boiling Point
86 °C @ Press: 20 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 | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 86 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RCSSHZGQHHEHPZ-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (αS)-N,α-Dimethylbenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.9669999999999999 | RDKit |
| Molar Refractivity | 43.91670000000003 | RDKit |
