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N-[3-[(2-Cyanoethyl)Amino]-4-Methoxyphenyl]Acetamide
CAS: 26408-28-6 | C12H15N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26408-28-6
Molecular Formula:
C12H15N3O2
Molecular Mass:
233.27 g/mol
Names and Synonyms:
N-[3-[(2-Cyanoethyl)Amino]-4-Methoxyphenyl]Acetamide
Acetamide, N-[3-[(2-cyanoethyl)amino]-4-methoxyphenyl]-
p-Acetanisidide, 3′-[(2-cyanoethyl)amino]-
N-[3-[(2-Cyanoethyl)amino]-4-methoxyphenyl]acetamide
5-Acetamido-N-(2-cyanoethyl)-2-methoxyaniline
Identifiers:
SMILES:
COc1ccc(N=C(C)O)cc1NCCC#N
InChI:
InChI=1S/C12H15N3O2/c1-9(16)15-10-4-5-12(17-2)11(8-10)14-7-3-6-13/h4-5,8,14H,3,7H2,1-2H3,(H,15,16)
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 | 233.27 g/mol | CAS Common Chemistry |
| 233.271 g/mol | RDKit | |
| 233.11642672 g/mol | RDKit | |
| Canonical SMILES | N#CCCNC1=CC(=CC=C1OC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2/c1-9(16)15-10-4-5-12(17-2)11(8-10)14-7-3-6-13/h4-5,8,14H,3,7H2,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OVTCINJDJPHUBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-[(2-Cyanoethyl)amino]-4-methoxyphenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.64 Ų | RDKit |
| LogP | 2.628680000000001 | RDKit |
| Molar Refractivity | 67.11150000000002 | RDKit |
