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2-Piperidinecarboxamide, N-(2,6-Dimethylphenyl)-1-Propyl-, Hydrochloride, Hydrate (1:1:1), (2S)-
CAS: 132112-35-7 | C17H29ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132112-35-7
Molecular Formula:
C17H29ClN2O2
Molecular Mass:
328.88 g/mol
Names and Synonyms:
2-Piperidinecarboxamide, N-(2,6-Dimethylphenyl)-1-Propyl-, Hydrochloride, Hydrate (1:1:1), (2S)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride, hydrate (1:1:1), (2S)-
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, monohydrate, (2S)-
Ropivacaine hydrochloride monohydrate
(2S)-2-[(Dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium chloride monohydrate
2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, monohydrate, (S)-
Identifiers:
SMILES:
CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl.O
InChI:
InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
Key Properties
Melting Point
269.5-270.6 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.88 g/mol | CAS Common Chemistry |
| 328.884 g/mol | RDKit | |
| 328.191755848 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC=1C(=CC=CC1C)C)C2N(CCC)CCCC2.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSHFRHVKMYGBJL-CKUXDGONSA-N | CAS Common Chemistry |
| Melting Point | 269.5-270.6 °C | CAS Common Chemistry |
| Name | 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride, hydrate (1:1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.33 Ų | RDKit |
| LogP | 3.7530400000000053 | RDKit |
| Molar Refractivity | 96.00460000000004 | RDKit |
