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N-(2-Cyanoethyl)-N-Methylaniline
CAS: 94-34-8 | C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-34-8
Molecular Formula:
C10H12N2
Molecular Mass:
160.22 g/mol
Names and Synonyms:
N-(2-Cyanoethyl)-N-Methylaniline
Propanenitrile, 3-(methylphenylamino)-
Propionitrile, 3-(N-methylanilino)-
3-(Methylphenylamino)propanenitrile
N-β-Cyanoethyl-N-methylaniline
β-(N-Methylanilino)propionitrile
N-Methyl-N-(2-cyanoethyl)aniline
N-(2-Cyanoethyl)-N-methylaniline
NSC 73689
NSC 91616
Identifiers:
SMILES:
CN(CCC#N)c1ccccc1
InChI:
InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3
Key Properties
Boiling Point
186 °C @ Press: 23 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 | 160.22 g/mol | CAS Common Chemistry |
| 160.100048384 g/mol | RDKit | |
| Boiling Point | 186 °C @ Press: 23 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXXLKTZOCSRXEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Cyanoethyl)-N-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 2.03648 | RDKit |
| Molar Refractivity | 49.94200000000003 | RDKit |
