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Molecule
2-Piperidinecarboxamide, N-(2,6-Dimethylphenyl)-1-Propyl-, Hydrochloride, Hydrate (1:1:1), (2S)-
CAS: 132112-35-7 · C17H29ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132112-35-7
- Molecular Formula
- C17H29ClN2O2
- Molecular Mass
- 328.88 g/mol
Identifiers
CAS Registry Number
132112-35-7
SMILES
CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl.O
InChI Key
VSHFRHVKMYGBJL-CKUXDGONSA-N
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
Names and Synonyms
- 2-Piperidinecarboxamide, N-(2,6-Dimethylphenyl)-1-Propyl-, Hydrochloride, Hydrate (1:1:1), (2S)- Systematic Name
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, hydrochloride, hydrate (1:1:1), (2S)- Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, monohydrate, (2S)- Synonym
- Ropivacaine hydrochloride monohydrate Synonym
- (2S)-2-[(Dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium chloride monohydrate Synonym
- 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-propyl-, monohydrochloride, monohydrate, (S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.88 g/mol | CAS Common Chemistry |
| 328.884 g/mol | RDKit | |
| 328.881 g/mol | chempirical lib | |
| 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 |
| 3.753 | RDKit | |
| Molar Refractivity | 96.00460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 328.191755848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
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MW = 328.88 g/mol. Edit any field — others recompute live.
