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Molecule
4′-Piperidinoacetophenone
CAS: 10342-85-5 · C13H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10342-85-5
- Molecular Formula
- C13H17NO
- Molecular Mass
- 203.28 g/mol
Identifiers
CAS Registry Number
10342-85-5
SMILES
CC(=O)c1ccc(N2CCCCC2)cc1
InChI Key
JCMZZYSPSGHBNM-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
Names and Synonyms
- 4′-Piperidinoacetophenone Systematic Name
- Ethanone, 1-[4-(1-piperidinyl)phenyl]- Synonym
- Acetophenone, 4′-piperidino- Synonym
- 1-[4-(1-Piperidinyl)phenyl]ethanone Synonym
- 4′-Piperidinoacetophenone Synonym
- 4′-(1-Piperidinyl)acetophenone Synonym
- 1-(p-Acetylphenyl)piperidine Synonym
- NSC 102839 Synonym
- 1-[4-(Piperidin-1-yl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.28499999999994 g/mol | RDKit | |
| 203.285 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2CCCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-11(15)12-5-7-13(8-6-12)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCMZZYSPSGHBNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5-89.5 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4′-Piperidinoacetophenone | 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 | 2.879500000000001 | RDKit |
| 2.8795 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 62.510500000000036 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 203.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
