Back to Search
Phenylmethyl 3-(Aminomethyl)-1-Piperidinecarboxylate
CAS: 315717-76-1 | C14H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
315717-76-1
Molecular Formula:
C14H20N2O2
Molecular Mass:
248.33 g/mol
Names and Synonyms:
Phenylmethyl 3-(Aminomethyl)-1-Piperidinecarboxylate
1-Piperidinecarboxylic acid, 3-(aminomethyl)-, phenylmethyl ester
Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate
Benzyl 3-(aminomethyl)piperidine-1-carboxylate
1-Cbz-3-(Aminomethyl)piperidine
1-Cbz-3-Aminomethylpiperidine
3-Aminomethyl-1-N-Cbz-piperidine
Identifiers:
SMILES:
NCC1CCCN(C(=O)OCc2ccccc2)C1
InChI:
InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2
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 | 248.33 g/mol | CAS Common Chemistry |
| 248.326 g/mol | RDKit | |
| 248.15247788 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CCCC(CN)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PAIJQGYSIGOWOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| LogP | 1.9939000000000004 | RDKit |
| Molar Refractivity | 69.97840000000004 | RDKit |
