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Molecule
N-(2-Phenylethyl)Acetamide
CAS: 877-95-2 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-95-2
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
877-95-2
SMILES
CC(O)=NCCc1ccccc1
InChI Key
MODKMHXGCGKTLE-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2-Phenylethyl)Acetamide Common Name
- Acetamide, N-(2-phenylethyl)- Synonym
- Acetamide, N-phenethyl- Synonym
- N-(2-Phenylethyl)acetamide Synonym
- N-Phenethylacetamide Synonym
- N-Acetylphenethylamine Synonym
- N-(β-Phenylethyl)acetamide Synonym
- N-2-Phenethylacetamide Synonym
- N-Acetyl-2-phenylethylamine Synonym
- NSC 7177 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 163.099714036 g/mol | RDKit |
| Boiling Point | 154 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.22 g/mol. Edit any field — others recompute live.
Related
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