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Molecule
2-Amino-N-Cyclohexylbenzamide
CAS: 56814-11-0 · C13H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56814-11-0
- Molecular Formula
- C13H18N2O
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
56814-11-0
SMILES
Nc1ccccc1C(O)=NC1CCCCC1
InChI Key
AHWGBTCRPVCUBP-UHFFFAOYSA-N
InChI
InChI=1S/C13H18N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2,(H,15,16)
Names and Synonyms
- 2-Amino-N-Cyclohexylbenzamide Synonym
- Benzamide, 2-amino-N-cyclohexyl- Synonym
- 2-Amino-N-cyclohexylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29999999999993 g/mol | RDKit | |
| 218.3 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CCCCC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AHWGBTCRPVCUBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | 2-Amino-N-cyclohexylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.9061000000000012 | RDKit |
| 2.9061 | RDKit | |
| Molar Refractivity | 66.89320000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 218.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O.
