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Molecule
4-Amino-1-Benzylpiperidine
CAS: 50541-93-0 · C12H18N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50541-93-0
- Molecular Formula
- C12H18N2
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
50541-93-0
SMILES
NC1CCN(Cc2ccccc2)CC1
InChI Key
YUBDLZGUSSWQSS-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2
Names and Synonyms
- 4-Amino-1-Benzylpiperidine Synonym
- 4-Piperidinamine, 1-(phenylmethyl)- Synonym
- 1-(Phenylmethyl)-4-piperidinamine Synonym
- 4-Amino-1-benzylpiperidine Synonym
- 1-Benzyl-4-aminopiperidine Synonym
- 4-Amino-1-(phenylmethyl)piperidine Synonym
- 4-Amino-N-benzylpiperidine Synonym
- 1-Benzyl-4-piperidinamine Synonym
- N-Benzyl-4-aminopiperidine Synonym
- 1-Benzyl-4-piperidinylamine Synonym
- N-Benzyl-4-piperidinamine Synonym
- 2-Amino-1-benzylpiperidine Synonym
- (1-Benzylpiperidin-4-yl)amine Synonym
- 1-Benzylpiperidine-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28999999999996 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.008 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | NC1CCN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YUBDLZGUSSWQSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Amino-1-benzylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.6096999999999995 | RDKit |
| 1.6097 | RDKit | |
| Molar Refractivity | 58.92840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 190.146998576 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 |
|---|
200 ppm
180
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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.
External Resources
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Quick conversion
MW = 190.29 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2.
