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Molecule
Trans-4-(Methylamino)Cyclohexanol
CAS: 22348-44-3 · C7H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22348-44-3
- Molecular Formula
- C7H15NO
- Molecular Mass
- 129.20 g/mol
Identifiers
CAS Registry Number
22348-44-3
SMILES
CN[C@H]1CC[C@H](O)CC1
InChI Key
OMJKFWFDNIIACS-LJGSYFOKNA-N
InChI
InChI=1/C7H15NO/c1-8-6-2-4-7(9)5-3-6/h6-9H,2-5H2,1H3/t6-,7-
Names and Synonyms
- Trans-4-(Methylamino)Cyclohexanol Common Name
- Cyclohexanol, 4-(methylamino)-, trans- Synonym
- trans-4-(Methylamino)cyclohexanol Synonym
- trans-(4-Hydroxycyclohexyl)methylamine Synonym
- trans-4-(Methylamino)cyclohexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.20299999999997 g/mol | RDKit | |
| 129.203 g/mol | RDKit | |
| Canonical SMILES | OC1CCC(NC)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C7H15NO/c1-8-6-2-4-7(9)5-3-6/h6-9H,2-5H2,1H3/t6-,7- | CAS Common Chemistry |
| InChI Key | InChIKey=OMJKFWFDNIIACS-LJGSYFOKNA-N | CAS Common Chemistry |
| Name | trans-4-(Methylamino)cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 0.5092999999999995 | RDKit |
| 0.5093 | RDKit | |
| Molar Refractivity | 37.3225 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 129.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO.
