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N,3-Dimethylaniline
CAS: 696-44-6 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-44-6
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999998 g/mol
Names and Synonyms:
N,3-Dimethylaniline
N,3-Dimethylaniline
N-Methyl-m-toluidine
N,3-Dimethylbenzenamine
m-Toluidine, N-methyl-
Benzenamine, N,3-dimethyl-
Methyl(3-methylphenyl)amine
3-Methyl-N-methylaniline
N-Methyl-N-(m-tolyl)amine
N-(3-Methylphenyl)methylamine
N-Methyl(3-methylphenyl)amine
NSC 9396
N-Methyl-N-(3-methylphenyl)amine
m,N-Dimethylaniline
Identifiers:
SMILES:
CNc1cccc(C)c1
InChI:
InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| cas-boiling-point | 206.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=C(C=C(C1)C)NC None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FBGJJTQNZVNEQU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 123 °C None | Legacy Database |
| cas-name | N,3-Dimethylaniline None | Legacy Database |
| LogP | 2.03672 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.72570000000001 | RDKit |
