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1-Benzyl-3,3-Dimethylpiperidin-4-One
CAS: 173186-91-9 | C14H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173186-91-9
Molecular Formula:
C14H19NO
Molecular Mass:
217.31 g/mol
Names and Synonyms:
1-Benzyl-3,3-Dimethylpiperidin-4-One
4-Piperidinone, 3,3-dimethyl-1-(phenylmethyl)-
3,3-Dimethyl-1-(phenylmethyl)-4-piperidinone
1-Benzyl-3,3-dimethyl-4-piperidone
1-Benzyl-3,3-dimethyl-4-oxopiperidine
N-Benzyl-3,3-dimethyl-4-piperidone
1-Benzyl-3,3-dimethylpiperidin-4-one
Identifiers:
SMILES:
CC1(C)CN(Cc2ccccc2)CCC1=O
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
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 | 217.31 g/mol | CAS Common Chemistry |
| 217.31199999999995 g/mol | RDKit | |
| 217.146664228 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 |
| LogP | 2.4876000000000005 | RDKit |
| Molar Refractivity | 65.12400000000004 | RDKit |
