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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
Names and Synonyms:
1-(Phenylmethyl)-4-Piperidinecarboxaldehyde
4-Piperidinecarboxaldehyde, 1-(phenylmethyl)-
Isonipecotaldehyde, 1-benzyl-
1-(Phenylmethyl)-4-piperidinecarboxaldehyde
1-Benzyl-4-formylpiperidine
4-Formyl-1-benzylpiperidine
1-Benzyl-4-piperidinecarboxaldehyde
N-Benzyl-4-piperidinecarbaldehyde
N-(Phenylmethyl)piperidine-4-carboxaldehyde
4-Formyl-1-(phenylmethyl)piperidine
N-Benzyl-4-formylpiperidine
1-Benzyl-piperidine-4-carbaldehyde
1-Benzylpiperidine-4-carbaldehyde
N-Benzylpiperidine-4-carboxaldehyde
Identifiers:
SMILES:
O=CC1CCN(Cc2ccccc2)CC1
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
Key Properties
Melting Point
145-149 °C
CAS Common Chemistry
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 | 203.29 g/mol | CAS Common Chemistry |
| 203.285 g/mol | RDKit | |
| 203.131014164 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 |
| LogP | 2.0975 | RDKit |
| Molar Refractivity | 60.50700000000004 | RDKit |
