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1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Methylbutylamine Hydrochloride
CAS: 84484-78-6 | C15H23Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84484-78-6
Molecular Formula:
C15H23Cl2N
Molecular Mass:
288.26 g/mol
Names and Synonyms:
1-[1-(4-Chlorophenyl)Cyclobutyl]-3-Methylbutylamine Hydrochloride
Cyclobutanemethanamine, 1-(4-chlorophenyl)-α-(2-methylpropyl)-, hydrochloride (1:1)
Cyclobutanemethanamine, 1-(4-chlorophenyl)-α-(2-methylpropyl)-, hydrochloride
BTS 54-505
1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutylamine hydrochloride
[1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutan-1-yl]amine hydrochloride
Didemethylsibutramine hydrochloride
Identifiers:
SMILES:
CC(C)CC(N)C1(c2ccc(Cl)cc2)CCC1.Cl
InChI:
InChI=1S/C15H22ClN.ClH/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12;/h4-7,11,14H,3,8-10,17H2,1-2H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.26 g/mol | CAS Common Chemistry |
| 288.26199999999994 g/mol | RDKit | |
| 287.120755096 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C2(CCC2)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClN.ClH/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12;/h4-7,11,14H,3,8-10,17H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KHRVYINTXCWNRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutylamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.556900000000004 | RDKit |
| Molar Refractivity | 81.65940000000003 | RDKit |
