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Molecule
Phenylmethyl 3-(Aminomethyl)-1-Piperidinecarboxylate
CAS: 315717-76-1 · C14H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 315717-76-1
- Molecular Formula
- C14H20N2O2
- Molecular Mass
- 248.33 g/mol
Identifiers
CAS Registry Number
315717-76-1
SMILES
NCC1CCCN(C(=O)OCc2ccccc2)C1
InChI Key
PAIJQGYSIGOWOF-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylmethyl 3-(Aminomethyl)-1-Piperidinecarboxylate Common Name
- 1-Piperidinecarboxylic acid, 3-(aminomethyl)-, phenylmethyl ester Synonym
- Phenylmethyl 3-(aminomethyl)-1-piperidinecarboxylate Synonym
- Benzyl 3-(aminomethyl)piperidine-1-carboxylate Synonym
- 1-Cbz-3-(Aminomethyl)piperidine Synonym
- 1-Cbz-3-Aminomethylpiperidine Synonym
- 3-Aminomethyl-1-N-Cbz-piperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.33 g/mol | CAS Common Chemistry |
| 248.326 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 |
| 55.33 Ų | chempirical lib | |
| LogP | 1.9939000000000004 | RDKit |
| 1.9939 | RDKit | |
| Molar Refractivity | 69.97840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 248.15247788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
180
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20
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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 = 248.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O2.
