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3-[(2-Hydroxyethyl)(3-Methylphenyl)Amino]Propanenitrile
CAS: 119-95-9 | C12H16N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
119-95-9
Molecular Formula:
C12H16N2O
Molecular Mass:
204.27 g/mol
Names and Synonyms:
3-[(2-Hydroxyethyl)(3-Methylphenyl)Amino]Propanenitrile
Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]-
Propionitrile, 3-[N-(2-hydroxyethyl)-m-toluidino]-
3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propanenitrile
N-Cyanoethyl-N-oxyethyl-m-toluidine
3-[N-(2-Hydroxyethyl)-m-toluidino]propionitrile
N-β-Cyanoethyl-N-β-hydroxyethyl-3-methylaniline
N-(Cyanoethyl)-N-(hydroxyethyl)-m-toluidine
N-(β-Cyanoethyl)-N-(β-hydroxyethyl)-M-toluidine
N-(2-Cyanoethyl)-N-(2-hydroxyethyl)-m-toluidine
NSC 329205
3-((2-Hydroxyethyl)(m-tolyl)amino)propanenitrile
Identifiers:
SMILES:
Cc1cccc(N(CCO)CCC#N)c1
InChI:
InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 204.27 g/mol | CAS Common Chemistry |
| 204.273 g/mol | RDKit | |
| 204.126263132 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC=CC(=C1)C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSNNWHRYDJYFJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.26 Ų | RDKit |
| LogP | 1.7074 | RDKit |
| Molar Refractivity | 60.707800000000034 | RDKit |
