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N-(2-Phenylethyl)Acetamide
CAS: 877-95-2 | C10H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877-95-2
Molecular Formula:
C10H13NO
Molecular Mass:
163.22 g/mol
Names and Synonyms:
N-(2-Phenylethyl)Acetamide
Acetamide, N-(2-phenylethyl)-
Acetamide, N-phenethyl-
N-(2-Phenylethyl)acetamide
N-Phenethylacetamide
N-Acetylphenethylamine
N-(β-Phenylethyl)acetamide
N-2-Phenethylacetamide
N-Acetyl-2-phenylethylamine
NSC 7177
Identifiers:
SMILES:
CC(O)=NCCc1ccccc1
InChI:
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
Key Properties
Boiling Point
154 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
40 °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 | 163.22 g/mol | CAS Common Chemistry |
| 163.099714036 g/mol | RDKit | |
| Boiling Point | 154 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MODKMHXGCGKTLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | N-(2-Phenylethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2055 | RDKit |
| Molar Refractivity | 50.750800000000034 | RDKit |
