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Molecule
Cyclobutanamine, 1-Methyl-, Hydrochloride (1:1)
CAS: 174886-05-6 · C5H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174886-05-6
- Molecular Formula
- C5H12ClN
- Molecular Mass
- 121.61 g/mol
Identifiers
CAS Registry Number
174886-05-6
SMILES
CC1(N)CCC1.Cl
InChI Key
JMAQUGPYTWILQY-UHFFFAOYSA-N
InChI
InChI=1S/C5H11N.ClH/c1-5(6)3-2-4-5;/h2-4,6H2,1H3;1H
Names and Synonyms
- Cyclobutanamine, 1-Methyl-, Hydrochloride (1:1) Synonym
- Cyclobutanamine, 1-methyl-, hydrochloride (1:1) Synonym
- Cyclobutanamine, 1-methyl-, hydrochloride Synonym
- 1-Amino-1-methylcyclobutane hydrochloride Synonym
- 1-Methyl-1-cyclobutanamine hydrochloride Synonym
- 1-Methylcyclobutanamine hydrochloride Synonym
- (1-Methylcyclobutyl)amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.61 g/mol | CAS Common Chemistry |
| 121.611 g/mol | RDKit | |
| 121.608 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11N.ClH/c1-5(6)3-2-4-5;/h2-4,6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JMAQUGPYTWILQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-244 °C @ Solvent: Ethyl acetate, Methanol | CAS Common Chemistry |
| Name | Cyclobutanamine, 1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.3095 | RDKit |
| Molar Refractivity | 33.691399999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.06582706399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 121.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12ClN.
