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1-Benzyl-3-Hydroxypiperidine
CAS: 14813-01-5 | C12H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14813-01-5
Molecular Formula:
C12H17NO
Molecular Mass:
191.27 g/mol
Names and Synonyms:
1-Benzyl-3-Hydroxypiperidine
3-Piperidinol, 1-(phenylmethyl)-
3-Piperidinol, 1-benzyl-
1-(Phenylmethyl)-3-piperidinol
1-Benzyl-3-piperidinol
3-Hydroxy-N-benzylpiperidine
1-Benzyl-3-hydroxypiperidine
NSC 111182
N-Benzyl-3-piperidinol
N-Benzyl-3-hydroxypiperidine
Identifiers:
SMILES:
OC1CCCN(Cc2ccccc2)C1
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
Key Properties
Boiling Point
103-104 °C @ Press: 0.1 Torr
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 | 191.27 g/mol | CAS Common Chemistry |
| 191.274 g/mol | RDKit | |
| 191.131014164 g/mol | RDKit | |
| Boiling Point | 103-104 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.6433000000000002 | RDKit |
| Molar Refractivity | 56.959800000000044 | RDKit |
