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Cyclobutanamine, 1-Methyl-, Hydrochloride (1:1)
CAS: 174886-05-6 | C5H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
174886-05-6
Molecular Formula:
C5H12ClN
Molecular Weight:
121.611 g/mol
Names and Synonyms:
Cyclobutanamine, 1-Methyl-, Hydrochloride (1:1)
Cyclobutanamine, 1-methyl-, hydrochloride (1:1)
Cyclobutanamine, 1-methyl-, hydrochloride
1-Amino-1-methylcyclobutane hydrochloride
1-Methyl-1-cyclobutanamine hydrochloride
1-Methylcyclobutanamine hydrochloride
(1-Methylcyclobutyl)amine hydrochloride
Identifiers:
SMILES:
CC1(N)CCC1.Cl
InChI:
InChI=1S/C5H11N.ClH/c1-5(6)3-2-4-5;/h2-4,6H2,1H3;1H
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.61 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NC1(C)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11N.ClH/c1-5(6)3-2-4-5;/h2-4,6H2,1H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=JMAQUGPYTWILQY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 241-244 °C @ Solvent: Ethyl acetate, Methanol None | Legacy Database |
| cas-name | Cyclobutanamine, 1-methyl-, hydrochloride (1:1) None | Legacy Database |
| LogP | 1.3095 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.611 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.06582706399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.691399999999994 | RDKit |
