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Molecule
1-Benzyl-3,3-Dimethylpiperidin-4-One
CAS: 173186-91-9 · C14H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173186-91-9
- Molecular Formula
- C14H19NO
- Molecular Mass
- 217.31 g/mol
Identifiers
CAS Registry Number
173186-91-9
SMILES
CC1(C)CN(Cc2ccccc2)CCC1=O
InChI Key
YKQMBPQMCWGNDY-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO/c1-14(2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3
Names and Synonyms
- 1-Benzyl-3,3-Dimethylpiperidin-4-One Synonym
- 4-Piperidinone, 3,3-dimethyl-1-(phenylmethyl)- Synonym
- 3,3-Dimethyl-1-(phenylmethyl)-4-piperidinone Synonym
- 1-Benzyl-3,3-dimethyl-4-piperidone Synonym
- 1-Benzyl-3,3-dimethyl-4-oxopiperidine Synonym
- N-Benzyl-3,3-dimethyl-4-piperidone Synonym
- 1-Benzyl-3,3-dimethylpiperidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.31 g/mol | CAS Common Chemistry |
| 217.31199999999995 g/mol | RDKit | |
| 217.312 g/mol | RDKit | |
| Canonical SMILES | O=C1CCN(CC=2C=CC=CC2)CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO/c1-14(2)11-15(9-8-13(14)16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKQMBPQMCWGNDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-3,3-dimethylpiperidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.4876000000000005 | RDKit |
| 2.4876 | RDKit | |
| Molar Refractivity | 65.12400000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 217.146664228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 217.31 g/mol. Edit any field — others recompute live.
