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Molecule
4-Benzylpiperidine
CAS: 31252-42-3 · C12H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31252-42-3
- Molecular Formula
- C12H17N
- Molecular Mass
- 175.28 g/mol
Identifiers
CAS Registry Number
31252-42-3
SMILES
c1ccc(CC2CCNCC2)cc1
InChI Key
ABGXADJDTPFFSZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2
Names and Synonyms
- 4-Benzylpiperidine Synonym
- Piperidine, 4-(phenylmethyl)- Synonym
- Piperidine, 4-benzyl- Synonym
- 4-(Phenylmethyl)piperidine Synonym
- 4-Benzylpiperidine Synonym
- NSC 30346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.28 g/mol | CAS Common Chemistry |
| 175.27499999999998 g/mol | RDKit | |
| 175.275 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.997 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CC2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ABGXADJDTPFFSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.8 °C | CAS Common Chemistry |
| Name | 4-Benzylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.2287 | RDKit |
| Molar Refractivity | 55.739700000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 175.136099544 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
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Quick conversion
MW = 175.28 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N.
