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Molecule
4-Tert-Butylcyclohexylamine
CAS: 5400-88-4 · C10H21N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5400-88-4
- Molecular Formula
- C10H21N
- Molecular Mass
- 155.29 g/mol
Identifiers
CAS Registry Number
5400-88-4
SMILES
CC(C)(C)C1CCC(N)CC1
InChI Key
BGNLXETYTAAURD-UHFFFAOYSA-N
InChI
InChI=1S/C10H21N/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7,11H2,1-3H3
Names and Synonyms
- 4-Tert-Butylcyclohexylamine Systematic Name
- Cyclohexanamine, 4-(1,1-dimethylethyl)- Synonym
- Cyclohexylamine, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)cyclohexanamine Synonym
- 4-tert-Butylcyclohexylamine Synonym
- 4-tert-Butylcyclohexanamine Synonym
- NSC 10399 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.29 g/mol | CAS Common Chemistry |
| 155.28499999999997 g/mol | RDKit | |
| 155.285 g/mol | RDKit | |
| Canonical SMILES | NC1CCC(CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H21N/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGNLXETYTAAURD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylcyclohexylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.5500000000000007 | RDKit |
| 2.55 | RDKit | |
| Molar Refractivity | 49.388400000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 155.167399672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 155.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H21N.
