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3-[(2-Hydroxyethyl)Phenylamino]Propanenitrile
CAS: 92-64-8 | C11H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-64-8
Molecular Formula:
C11H14N2O
Molecular Mass:
190.25 g/mol
Names and Synonyms:
3-[(2-Hydroxyethyl)Phenylamino]Propanenitrile
Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]-
Propionitrile, 3-[N-(2-hydroxyethyl)anilino]-
3-[(2-Hydroxyethyl)phenylamino]propanenitrile
N-β-Cyanoethyl-N-β-hydroxyethylaniline
N-(2-Cyanoethyl)-N-(2-hydroxyethyl)aniline
N-Cyanoethyl-N-hydroxyethylaniline
N-Cyanoethyl-N-ethanolaniline
3-[(2-Hydroxyethyl)(phenyl)amino]propanenitrile
Identifiers:
SMILES:
N#CCCN(CCO)c1ccccc1
InChI:
InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2
Key Properties
Boiling Point
205-207 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
68 °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 | 190.25 g/mol | CAS Common Chemistry |
| 190.246 g/mol | RDKit | |
| 190.110613068 g/mol | RDKit | |
| Boiling Point | 205-207 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O/c12-7-4-8-13(9-10-14)11-5-2-1-3-6-11/h1-3,5-6,14H,4,8-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZJJWQVBLSPALW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 3-[(2-Hydroxyethyl)phenylamino]propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.260000000000005 Ų | RDKit |
| LogP | 1.39898 | RDKit |
| Molar Refractivity | 55.97080000000003 | RDKit |
