Back to Search
Molecule
1-Benzylpiperidine
CAS: 2905-56-8 · C12H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2905-56-8
- Molecular Formula
- C12H17N
- Molecular Mass
- 175.27 g/mol
Identifiers
CAS Registry Number
2905-56-8
SMILES
c1ccc(CN2CCCCC2)cc1
InChI Key
NZVZVGPYTICZBZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
Names and Synonyms
- 1-Benzylpiperidine Systematic Name
- Piperidine, 1-(phenylmethyl)- Synonym
- Piperidine, 1-benzyl- Synonym
- 1-(Phenylmethyl)piperidine Synonym
- N-Benzylpiperidine Synonym
- 1-Benzylpiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.27 g/mol | CAS Common Chemistry |
| 175.275 g/mol | RDKit | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZVZVGPYTICZBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | 1-Benzylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.672500000000001 | RDKit |
| 2.6725 | RDKit | |
| Molar Refractivity | 55.570000000000036 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
Convert
Quick conversion
MW = 175.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N.
