Back to Search
Molecule
4-Hydroxy-1-(Phenylmethyl)-4-Piperidinecarbonitrile
CAS: 6094-60-6 · C13H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6094-60-6
- Molecular Formula
- C13H16N2O
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
6094-60-6
SMILES
N#CC1(O)CCN(Cc2ccccc2)CC1
InChI Key
XQRLXUYZKZXSBN-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2
Names and Synonyms
- 4-Hydroxy-1-(Phenylmethyl)-4-Piperidinecarbonitrile Systematic Name
- 4-Piperidinecarbonitrile, 4-hydroxy-1-(phenylmethyl)- Synonym
- Isonipecotonitrile, 1-benzyl-4-hydroxy- Synonym
- 4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile Synonym
- 1-Benzyl-4-hydroxypiperidine-4-carbonitrile Synonym
- 1-Benzyl-4-hydroxypiperidin-4-carbonitrile Synonym
- 1-Benzyl-4-cyano-4-hydroxypiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.28400000000002 g/mol | RDKit | |
| 216.284 g/mol | RDKit | |
| Canonical SMILES | N#CC1(O)CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XQRLXUYZKZXSBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.26 Ų | RDKit |
| LogP | 1.53708 | RDKit |
| 1.5371 | RDKit | |
| Molar Refractivity | 61.51580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 216.126263132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O.
