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(3R)-1-(Phenylmethyl)-3-Piperidinol
CAS: 91599-81-4 | C12H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91599-81-4
Molecular Formula:
C12H17NO
Molecular Mass:
191.27 g/mol
Names and Synonyms:
(3R)-1-(Phenylmethyl)-3-Piperidinol
3-Piperidinol, 1-(phenylmethyl)-, (3R)-
3-Piperidinol, 1-(phenylmethyl)-, (R)-
(3R)-1-(Phenylmethyl)-3-piperidinol
(R)-1-Benzylpiperidin-3-ol
(3R)-1-Benzylpiperidin-3-ol
(R)-(-)-1-Benzyl-3-hydroxypiperidine
3-Piperidinol 1-(phenylmethyl)-, (3R)-
Identifiers:
SMILES:
O[C@@H]1CCCN(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/t12-/m1/s1
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 | |
| 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/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UTTCOAGPVHRUFO-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (3R)-1-(Phenylmethyl)-3-piperidinol | 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 |
