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N-[3-[(2-Cyanoethyl)Ethylamino]-4-Methoxyphenyl]Acetamide
CAS: 19433-94-4 | C14H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19433-94-4
Molecular Formula:
C14H19N3O2
Molecular Mass:
261.33 g/mol
Names and Synonyms:
N-[3-[(2-Cyanoethyl)Ethylamino]-4-Methoxyphenyl]Acetamide
Acetamide, N-[3-[(2-cyanoethyl)ethylamino]-4-methoxyphenyl]-
p-Acetanisidide, 3′-[(2-cyanoethyl)ethylamino]-
N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide
Identifiers:
SMILES:
CCN(CCC#N)c1cc(N=C(C)O)ccc1OC
InChI:
InChI=1S/C14H19N3O2/c1-4-17(9-5-8-15)13-10-12(16-11(2)18)6-7-14(13)19-3/h6-7,10H,4-5,9H2,1-3H3,(H,16,18)
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 | 261.33 g/mol | CAS Common Chemistry |
| 261.325 g/mol | RDKit | |
| 261.147726848 g/mol | RDKit | |
| Canonical SMILES | N#CCCN(C1=CC(=CC=C1OC)NC(=O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O2/c1-4-17(9-5-8-15)13-10-12(16-11(2)18)6-7-14(13)19-3/h6-7,10H,4-5,9H2,1-3H3,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GMJYHCWSTTTWRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.85000000000001 Ų | RDKit |
| LogP | 3.0430800000000016 | RDKit |
| Molar Refractivity | 76.50880000000005 | RDKit |
