- InChI
- InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
- InChI Key
- HCYAFALTSJYZDH-UHFFFAOYSA-N
- Formula
- C18H22N2
- SMILES
- CNCCCN1c2ccccc2CCc2ccccc21
- Molecular Weight1
- 266.38
- CAS
- 50-47-5
- Other Names
-
- Pertofran
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | 7.39 ± 0.06 | eV | NIST |
| log10WS | -4.28 | Crippen Calculated Property | |
| logPoct/wat | 3.533 | Crippen Calculated Property | |
| McVol | 226.060 | ml/mol | McGowan Calculated Property |
| Inp | [2200.00; 2255.00] |
|
|
| Inp | 2235.00 | NIST | |
| Inp | 2241.00 | NIST | |
| Inp | 2220.00 | NIST | |
| Inp | 2242.00 | NIST | |
| Inp | 2217.00 | NIST | |
| Inp | 2217.00 | NIST | |
| Inp | 2200.00 | NIST | |
| Inp | 2235.00 | NIST | |
| Inp | 2242.00 | NIST | |
| Inp | 2204.00 | NIST | |
| Inp | 2255.00 | NIST | |
| Inp | 2236.00 | NIST | |
| Inp | 2236.00 | NIST | |
| Inp | 2200.00 | NIST | |
| Inp | 2242.00 | NIST |
Similar Compounds
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Sources
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