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Molecule
4-(Phenylmethyl)-4-Piperidinol
CAS: 51135-96-7 · C12H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51135-96-7
- Molecular Formula
- C12H17NO
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
51135-96-7
SMILES
OC1(Cc2ccccc2)CCNCC1
InChI Key
KJZBZOFESQSBCV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2
Names and Synonyms
- 4-(Phenylmethyl)-4-Piperidinol Systematic Name
- 4-Piperidinol, 4-(phenylmethyl)- Synonym
- 4-(Phenylmethyl)-4-piperidinol Synonym
- 4-Benzyl-4-hydroxypiperidine Synonym
- 4-Hydroxy-4-phenylmethylpiperidine Synonym
- 4-Hydroxy-4-benzylpiperidine Synonym
- 4-Benzyl-4-piperidinol Synonym
- NSC 83237 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.27399999999992 g/mol | RDKit | |
| 191.274 g/mol | RDKit | |
| Canonical SMILES | OC1(CC=2C=CC=CC2)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJZBZOFESQSBCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Phenylmethyl)-4-piperidinol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.3436 | RDKit |
| Molar Refractivity | 57.199500000000036 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...
10 ppm
9
8
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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.
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.
