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4-Tert-Butylcyclohexylamine
CAS: 5400-88-4 | C10H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5400-88-4
Molecular Formula:
C10H21N
Molecular Mass:
155.29 g/mol
Names and Synonyms:
4-Tert-Butylcyclohexylamine
Cyclohexanamine, 4-(1,1-dimethylethyl)-
Cyclohexylamine, 4-tert-butyl-
4-(1,1-Dimethylethyl)cyclohexanamine
4-tert-Butylcyclohexylamine
4-tert-Butylcyclohexanamine
NSC 10399
Identifiers:
SMILES:
CC(C)(C)C1CCC(N)CC1
InChI:
InChI=1S/C10H21N/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9H,4-7,11H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.29 g/mol | CAS Common Chemistry |
| 155.28499999999997 g/mol | RDKit | |
| 155.167399672 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 |
| Molar Refractivity | 49.388400000000026 | RDKit |
