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Molecule
1-(Phenylmethyl)-4-Piperidinecarboxaldehyde
CAS: 22065-85-6 · C13H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22065-85-6
- Molecular Formula
- C13H17NO
- Molecular Mass
- 203.29 g/mol
Identifiers
CAS Registry Number
22065-85-6
SMILES
O=CC1CCN(Cc2ccccc2)CC1
InChI Key
SGIBOXBBPQRZDM-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
Names and Synonyms
- 1-(Phenylmethyl)-4-Piperidinecarboxaldehyde Systematic Name
- 4-Piperidinecarboxaldehyde, 1-(phenylmethyl)- Synonym
- Isonipecotaldehyde, 1-benzyl- Synonym
- 1-(Phenylmethyl)-4-piperidinecarboxaldehyde Synonym
- 1-Benzyl-4-formylpiperidine Synonym
- 4-Formyl-1-benzylpiperidine Synonym
- 1-Benzyl-4-piperidinecarboxaldehyde Synonym
- N-Benzyl-4-piperidinecarbaldehyde Synonym
- N-(Phenylmethyl)piperidine-4-carboxaldehyde Synonym
- 4-Formyl-1-(phenylmethyl)piperidine Synonym
- N-Benzyl-4-formylpiperidine Synonym
- 1-Benzyl-piperidine-4-carbaldehyde Synonym
- 1-Benzylpiperidine-4-carbaldehyde Synonym
- N-Benzylpiperidine-4-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.29 g/mol | CAS Common Chemistry |
| 203.285 g/mol | RDKit | |
| Canonical SMILES | O=CC1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SGIBOXBBPQRZDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-149 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethyl)-4-piperidinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 203.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
