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Amorolfine Hydrochloride
CAS: 78613-38-4 | C21H36ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78613-38-4
Molecular Formula:
C21H36ClNO
Molecular Mass:
353.98 g/mol
Names and Synonyms:
Amorolfine Hydrochloride
Morpholine, 4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, hydrochloride (1:1), (2R,6S)-rel-
Morpholine, 4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, hydrochloride, cis-
Morpholine, 4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, hydrochloride, (2R,6S)-rel-
Ro 14-4767/002
Amorolfine hydrochloride
Identifiers:
SMILES:
CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1.Cl
InChI:
InChI=1/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;
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 |
|---|
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 | 353.98 g/mol | CAS Common Chemistry |
| 353.978 g/mol | RDKit | |
| 353.248542452 g/mol | RDKit | |
| Canonical SMILES | Cl.O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+; | CAS Common Chemistry |
| InChI Key | InChIKey=XZKWIPVTHGWDCF-KUZYQSSXNA-N | CAS Common Chemistry |
| Name | Amorolfine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 5.083800000000006 | RDKit |
| Molar Refractivity | 106.32400000000008 | RDKit |
