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Molecule
4,4′-Cyclohexylidenebis[Benzenamine]
CAS: 3282-99-3 · C18H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3282-99-3
- Molecular Formula
- C18H22N2
- Molecular Mass
- 266.39 g/mol
Identifiers
CAS Registry Number
3282-99-3
SMILES
Nc1ccc(C2(c3ccc(N)cc3)CCCCC2)cc1
InChI Key
ZSQIQUAKDNTQOI-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11H,1-3,12-13,19-20H2
Names and Synonyms
- 4,4′-Cyclohexylidenebis[Benzenamine] Systematic Name
- Benzenamine, 4,4′-cyclohexylidenebis- Synonym
- Aniline, 4,4′-cyclohexylidenedi- Synonym
- 4,4′-Cyclohexylidenebis[benzenamine] Synonym
- 1,1-Bis(4-aminophenyl)cyclohexane Synonym
- 4,4′-Cyclohexylidenedianiline Synonym
- [4-[1-(4-Aminophenyl)cyclohexyl]phenyl]amine Synonym
- 4,4′-(Cyclohexane-1,1-diyl)dianiline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.39 g/mol | CAS Common Chemistry |
| 266.3879999999999 g/mol | RDKit | |
| 266.388 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)C2(C3=CC=C(N)C=C3)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11H,1-3,12-13,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSQIQUAKDNTQOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4,4′-Cyclohexylidenebis[benzenamine] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 4.101200000000003 | RDKit |
| 4.1012 | RDKit | |
| Molar Refractivity | 85.57380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 266.178298704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 266.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22N2.
