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Molecule
4-Cyclohexylbenzenamine
CAS: 6373-50-8 · C12H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6373-50-8
- Molecular Formula
- C12H17N
- Molecular Mass
- 175.27 g/mol
Identifiers
CAS Registry Number
6373-50-8
SMILES
Nc1ccc(C2CCCCC2)cc1
InChI Key
JLNMBIKJQAKQBH-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2
Names and Synonyms
- 4-Cyclohexylbenzenamine Systematic Name
- Benzenamine, 4-cyclohexyl- Synonym
- Aniline, p-cyclohexyl- Synonym
- 4-Cyclohexylbenzenamine Synonym
- p-Cyclohexylaniline Synonym
- 4-Cyclohexylaniline Synonym
- (4-Cyclohexylphenyl)amine Synonym
- (p-Cyclohexylphenyl)amine 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 | 166 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JLNMBIKJQAKQBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-56 °C | CAS Common Chemistry |
| Name | 4-Cyclohexylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.3165000000000022 | RDKit |
| 3.3165 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 56.680400000000034 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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MW = 175.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N.
