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Molecule
1-Benzyl-3-Hydroxypiperidine
CAS: 14813-01-5 · C12H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14813-01-5
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
14813-01-5
SMILES
OC1CCCN(Cc2ccccc2)C1
InChI Key
UTTCOAGPVHRUFO-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
Names and Synonyms
- 1-Benzyl-3-Hydroxypiperidine Systematic Name
- 3-Piperidinol, 1-(phenylmethyl)- Synonym
- 3-Piperidinol, 1-benzyl- Synonym
- 1-(Phenylmethyl)-3-piperidinol Synonym
- 1-Benzyl-3-piperidinol Synonym
- 3-Hydroxy-N-benzylpiperidine Synonym
- 1-Benzyl-3-hydroxypiperidine Synonym
- NSC 111182 Synonym
- N-Benzyl-3-piperidinol Synonym
- N-Benzyl-3-hydroxypiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.274 g/mol | RDKit | |
| Canonical SMILES | OC1CN(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTTCOAGPVHRUFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-3-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 | 103-104 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
