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Tetrahydro-2H-Pyran-4-Amine Hydrochloride
CAS: 33024-60-1 | C5H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33024-60-1
- Molecular Formula
- C5H12ClNO
- Molecular Mass
- 137.61 g/mol
Identifiers
CAS Registry Number
33024-60-1
SMILES
Cl.NC1CCOCC1
InChI Key
KWZSCXIYGVEHOB-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO.ClH/c6-5-1-3-7-4-2-5;/h5H,1-4,6H2;1H
Names and Synonyms
- Tetrahydro-2H-Pyran-4-Amine Hydrochloride Common Name
- 4-Aminotetrahydro-4H-pyran monohydrochloride Synonym
- 2H-Pyran-4-amine, tetrahydro-, hydrochloride (1:1) Synonym
- 2H-Pyran-4-amine, tetrahydro-, hydrochloride Synonym
- 4-Aminotetrahydro-4H-pyran hydrochloride Synonym
- Perhydro-2H-pyran-4-ylamine hydrochloride Synonym
- Tetrahydro-2H-pyran-4-ylamine monohydrochloride Synonym
- Tetrahydro-2H-pyran-4-amine hydrochloride Synonym
- 4-Aminotetrahydropyran hydrochloride Synonym
- 4-Aminotetrahydro-2H-pyran hydrochloride Synonym
- (Tetrahydro-2H-pyran-4-yl)amine hydrochloride Synonym
- Oxan-4-amine hydrochloride Synonym
- Tetrahydropyran-4-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.61 g/mol | CAS Common Chemistry |
| 137.60999999999999 g/mol | RDKit | |
| 137.607 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O1CCC(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO.ClH/c6-5-1-3-7-4-2-5;/h5H,1-4,6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KWZSCXIYGVEHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C | CAS Common Chemistry |
| Name | Tetrahydro-2H-pyran-4-amine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 0.5458999999999998 | RDKit |
| 0.5459 | RDKit | |
| Molar Refractivity | 35.2764 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.060741684 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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