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Molecule
Cyclohexanone, 2-(Methylamino)-2-Phenyl-, Hydrochloride (1:1)
CAS: 4631-27-0 · C13H18ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4631-27-0
- Molecular Formula
- C13H18ClNO
- Molecular Mass
- 239.75 g/mol
Identifiers
CAS Registry Number
4631-27-0
SMILES
CNC1(c2ccccc2)CCCCC1=O.Cl
InChI Key
KJMDOBYGKOIRQI-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO.ClH/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;/h2-4,7-8,14H,5-6,9-10H2,1H3;1H
Names and Synonyms
- Cyclohexanone, 2-(Methylamino)-2-Phenyl-, Hydrochloride (1:1) Systematic Name
- Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride (1:1) Synonym
- Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.75 g/mol | CAS Common Chemistry |
| 239.74599999999992 g/mol | RDKit | |
| 239.746 g/mol | RDKit | |
| 239.743 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1CCCCC1(NC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO.ClH/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;/h2-4,7-8,14H,5-6,9-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJMDOBYGKOIRQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C | CAS Common Chemistry |
| Name | Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.6662000000000012 | RDKit |
| 2.6662 | RDKit | |
| Molar Refractivity | 67.90270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 239.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 239.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18ClNO.
