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Molecule
1-Benzyl-3-Methylpiperidin-4-One
CAS: 34737-89-8 · C13H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34737-89-8
- Molecular Formula
- C13H17NO
- Molecular Mass
- 203.29 g/mol
Identifiers
CAS Registry Number
34737-89-8
SMILES
CC1CN(Cc2ccccc2)CCC1=O
InChI Key
OVQAJYCAXPHYNV-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
Names and Synonyms
- 1-Benzyl-3-Methylpiperidin-4-One Synonym
- 4-Piperidinone, 3-methyl-1-(phenylmethyl)- Synonym
- 4-Piperidone, 1-benzyl-3-methyl- Synonym
- 3-Methyl-1-(phenylmethyl)-4-piperidinone Synonym
- 1-Benzyl-3-methyl-4-piperidone Synonym
- N-Benzyl-3-methyl-4-piperidone Synonym
- 1-Benzyl-3-methyl-4-oxopiperidine Synonym
- 1-Benzyl-3-methylpiperidin-4-one Synonym
- N-Benzyl-3-methyl-4-piperidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.29 g/mol | CAS Common Chemistry |
| 203.28499999999994 g/mol | RDKit | |
| 203.285 g/mol | RDKit | |
| Canonical SMILES | O=C1CCN(CC=2C=CC=CC2)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVQAJYCAXPHYNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-3-methylpiperidin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.0975 | RDKit |
| Molar Refractivity | 60.50700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 203.131014164 g/mol | RDKit |
| Boiling Point | 112-117 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 203.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
