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Molecule
4-Piperidinecarbonitrile, 4-Phenyl-1-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 71258-18-9 · C19H21ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71258-18-9
- Molecular Formula
- C19H21ClN2
- Molecular Mass
- 312.84 g/mol
Identifiers
CAS Registry Number
71258-18-9
SMILES
Cl.N#CC1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChI Key
SPXFNRMZPRHYRH-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2.ClH/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17;/h1-10H,11-15H2;1H
Names and Synonyms
- 4-Piperidinecarbonitrile, 4-Phenyl-1-(Phenylmethyl)-, Hydrochloride (1:1) Synonym
- 4-Piperidinecarbonitrile, 4-phenyl-1-(phenylmethyl)-, hydrochloride (1:1) Synonym
- 4-Piperidinecarbonitrile, 4-phenyl-1-(phenylmethyl)-, monohydrochloride Synonym
- 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride Synonym
- 1-Benzyl-4-phenylpiperidine-4-carbonitrile hydrochloride Synonym
- 1-N-Benzyl-4-cyano-4-phenylpiperidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.84 g/mol | CAS Common Chemistry |
| 312.84400000000005 g/mol | RDKit | |
| 312.844 g/mol | RDKit | |
| 312.841 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC1(C=2C=CC=CC2)CCN(CC=3C=CC=CC3)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2.ClH/c20-16-19(18-9-5-2-6-10-18)11-13-21(14-12-19)15-17-7-3-1-4-8-17;/h1-10H,11-15H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SPXFNRMZPRHYRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C | CAS Common Chemistry |
| Name | 4-Piperidinecarbonitrile, 4-phenyl-1-(phenylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 4.1657800000000025 | RDKit |
| 4.1658 | RDKit | |
| 4.33 | chempirical lib | |
| Molar Refractivity | 91.93400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 312.139326352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 312.84 g/mol. Edit any field — others recompute live.
