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Cyclohexanone, 2-(2-Chlorophenyl)-2-(Methylamino)-, Hydrochloride (1:1), (2R)-
CAS: 33795-24-3 | C13H17Cl2NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
33795-24-3
Molecular Formula:
C13H17Cl2NO
Molecular Mass:
274.19 g/mol
Names and Synonyms:
Cyclohexanone, 2-(2-Chlorophenyl)-2-(Methylamino)-, Hydrochloride (1:1), (2R)-
Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, hydrochloride, (+)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride (1:1), (2R)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride, (R)-
Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride, (2R)-
(R)-(+)-Ketamine hydrochloride
(-)-(R)-Ketamine hydrochloride
[(R)-(+)-Ketamine] hydrochloride
(-)-[(R)-Ketamine hydrochloride]
Identifiers:
SMILES:
CN[C@@]1(c2ccccc2Cl)CCCCC1=O.Cl
InChI:
InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m1./s1
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 | 274.19 g/mol | CAS Common Chemistry |
| 274.19099999999986 g/mol | RDKit | |
| 273.068719524 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCCCC1(NC)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VCMGMSHEPQENPE-BTQNPOSSSA-N | CAS Common Chemistry |
| Name | Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride (1:1), (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.3196000000000025 | RDKit |
| Molar Refractivity | 72.91270000000003 | RDKit |
