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Molecule
(3R)-1-(Phenylmethyl)-3-Piperidinol
CAS: 91599-81-4 · C12H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91599-81-4
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
91599-81-4
SMILES
O[C@@H]1CCCN(Cc2ccccc2)C1
InChI Key
UTTCOAGPVHRUFO-GFCCVEGCSA-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/t12-/m1/s1
Names and Synonyms
- (3R)-1-(Phenylmethyl)-3-Piperidinol Synonym
- 3-Piperidinol, 1-(phenylmethyl)-, (3R)- Synonym
- 3-Piperidinol, 1-(phenylmethyl)-, (R)- Synonym
- (3R)-1-(Phenylmethyl)-3-piperidinol Synonym
- (R)-1-Benzylpiperidin-3-ol Synonym
- (3R)-1-Benzylpiperidin-3-ol Synonym
- (R)-(-)-1-Benzyl-3-hydroxypiperidine Synonym
- 3-Piperidinol 1-(phenylmethyl)-, (3R)- 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/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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
