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3-[(3-Methylphenyl)Amino]Propanenitrile
CAS: 27618-25-3 | C10H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27618-25-3
Molecular Formula:
C10H12N2
Molecular Mass:
160.22 g/mol
Names and Synonyms:
3-[(3-Methylphenyl)Amino]Propanenitrile
Propanenitrile, 3-[(3-methylphenyl)amino]-
Propionitrile, 3-m-toluidino-
3-[(3-Methylphenyl)amino]propanenitrile
N-(β-Cyanoethyl)-m-toluidine
N-(2-Cyanoethyl)-3-methylaniline
Identifiers:
SMILES:
Cc1cccc(NCCC#N)c1
InChI:
InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
Key Properties
Melting Point
47.5-48.5 °C
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 |
| 160.22000000000003 g/mol | RDKit | |
| 160.100048384 g/mol | RDKit | |
| Canonical SMILES | N#CCCNC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUUHXRVVDUAGOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5-48.5 °C | CAS Common Chemistry |
| Name | 3-[(3-Methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 2.3205999999999998 | RDKit |
| Molar Refractivity | 49.89870000000003 | RDKit |
