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Molecule
N-Benzylbenzamide
CAS: 1485-70-7 · C14H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1485-70-7
- Molecular Formula
- C14H13NO
- Molecular Mass
- 211.26 g/mol
Identifiers
CAS Registry Number
1485-70-7
SMILES
OC(=NCc1ccccc1)c1ccccc1
InChI Key
LKQUCICFTHBFAL-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
Names and Synonyms
- N-Benzylbenzamide Common Name
- Benzamide, N-(phenylmethyl)- Synonym
- Benzamide, N-benzyl- Synonym
- N-(Phenylmethyl)benzamide Synonym
- N-Benzylbenzamide Synonym
- N-Benzoylbenzylamine Synonym
- Benzoic acid benzylamide Synonym
- NSC 31622 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.264 g/mol | RDKit | |
| Boiling Point | 104-106 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LKQUCICFTHBFAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | N-Benzylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.1914000000000016 | RDKit |
| 3.1914 | RDKit | |
| Molar Refractivity | 65.75380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 211.099714036 g/mol | RDKit |
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 = 211.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13NO.
