Back to Search
Molecule
(Αs)-N,Α-Dimethylbenzenemethanamine
CAS: 19131-99-8 · C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19131-99-8
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
19131-99-8
SMILES
CN[C@@H](C)c1ccccc1
InChI Key
RCSSHZGQHHEHPZ-QMMMGPOBSA-N
InChI
InChI=1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-/m0/s1
Names and Synonyms
- (Αs)-N,Α-Dimethylbenzenemethanamine Systematic Name
- Benzenemethanamine, N,α-dimethyl-, (αS)- Synonym
- Benzylamine, N,α-dimethyl-, (S)-(-)- Synonym
- Benzenemethanamine, N,α-dimethyl-, (S)- Synonym
- (αS)-N,α-Dimethylbenzenemethanamine Synonym
- S-(-)-N,α-Dimethylbenzylamine Synonym
- (S)-N-Methyl-1-phenylethylamine Synonym
- (S)-Methyl(1-phenylethyl)amine Synonym
- N-Methyl-(S)-α-phenylethylamine Synonym
- N-Methyl-(S)-1-phenylethylamine Synonym
- (S)-N,α-Dimethylbenzenemethanamine Synonym
- (S)-N,α-Dimethylbenzylamine Synonym
- (S)-(-)-N-Methyl-1-phenylethylamine Synonym
- (S)-α,N-Dimethylbenzylamine Synonym
- N-Methyl-N-[(1S)-1-phenylethyl]amine Synonym
- (1S)-N-Methyl-1-phenylethylamine Synonym
- N-Methyl-N-[(αS)-α-methylbenzyl]amine Synonym
- (S)-N-Methyl-α-methylbenzylamine Synonym
- (-)-(S)-α,N-Dimethylbenzylamine Synonym
- (S)-N-Methyl-1-phenylethanamine Synonym
- (1S)-N-Methyl-1-phenylethanamine Synonym
- (S)-N-Methyl-1-phenylethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 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 |
| 1.967 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 43.91670000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
| Boiling Point | 86 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
