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Molecule
1-Benzyl-4-Hydroxypiperidine
CAS: 4727-72-4 · C12H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4727-72-4
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
4727-72-4
SMILES
OC1CCN(Cc2ccccc2)CC1
InChI Key
BPPZXJZYCOETDA-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
Names and Synonyms
- 1-Benzyl-4-Hydroxypiperidine Synonym
- 4-Piperidinol, 1-(phenylmethyl)- Synonym
- 4-Piperidinol, 1-benzyl- Synonym
- 1-(Phenylmethyl)-4-piperidinol Synonym
- 1-Benzyl-4-piperidinol Synonym
- 1-Benzyl-4-hydroxypiperidine Synonym
- N-Benzyl-4-hydroxypiperidine Synonym
- NSC 72991 Synonym
- 4-Hydroxy-1-benzylpiperidine Synonym
- 4-Hydroxy-N-benzylpiperidine Synonym
- N-Benzylpiperidin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.27399999999997 g/mol | RDKit | |
| 191.274 g/mol | RDKit | |
| Canonical SMILES | OC1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPPZXJZYCOETDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1-Benzyl-4-hydroxypiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 1.6433000000000002 | RDKit |
| 1.6433 | RDKit | |
| Molar Refractivity | 56.959800000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.131014164 g/mol | RDKit |
| Boiling Point | 127-128 °C @ 2 Torr | CAS Common Chemistry |
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 = 191.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO.
