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Molecule
3-[(3-Methylphenyl)Amino]Propanenitrile
CAS: 27618-25-3 · C10H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27618-25-3
- Molecular Formula
- C10H12N2
- Molecular Mass
- 160.22 g/mol
Identifiers
CAS Registry Number
27618-25-3
SMILES
Cc1cccc(NCCC#N)c1
InChI Key
VUUHXRVVDUAGOL-UHFFFAOYSA-N
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
Names and Synonyms
- 3-[(3-Methylphenyl)Amino]Propanenitrile Systematic Name
- Propanenitrile, 3-[(3-methylphenyl)amino]- Synonym
- Propionitrile, 3-m-toluidino- Synonym
- 3-[(3-Methylphenyl)amino]propanenitrile Synonym
- N-(β-Cyanoethyl)-m-toluidine Synonym
- N-(2-Cyanoethyl)-3-methylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.22 g/mol | CAS Common Chemistry |
| 160.22000000000003 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 |
| 2.3206 | RDKit | |
| Molar Refractivity | 49.89870000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 160.100048384 g/mol | RDKit |
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.
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MW = 160.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2.
