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Molecule
Amorolfine
CAS: 78613-35-1 · C21H35NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78613-35-1
- Molecular Formula
- C21H35NO
- Molecular Mass
- 317.52 g/mol
Identifiers
CAS Registry Number
78613-35-1
SMILES
CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
InChI Key
MQHLMHIZUIDKOO-AYHJJNSGNA-N
InChI
InChI=1/C21H35NO/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/t16?,17-,18+
Names and Synonyms
- Amorolfine Common Name
- Morpholine, 4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, (2R,6S)-rel- Synonym
- Morpholine, 4-[3-[4-(1,1-dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, cis- Synonym
- rel-(2R,6S)-4-[3-[4-(1,1-Dimethylpropyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine Synonym
- Amorolfine Synonym
- Loceryl Synonym
- Ro 14-4767/000 Synonym
- Ro 14-4767 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.52 g/mol | CAS Common Chemistry |
| 317.517 g/mol | RDKit | |
| Canonical SMILES | O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1/C21H35NO/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/t16?,17-,18+ | CAS Common Chemistry |
| InChI Key | InChIKey=MQHLMHIZUIDKOO-AYHJJNSGNA-N | CAS Common Chemistry |
| Name | Amorolfine | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 4.662000000000004 | RDKit |
| 4.662 | RDKit | |
| Molar Refractivity | 99.07600000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 317.27186474 g/mol | RDKit |
| Boiling Point | 134 °C @ 0.036 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 317.52 g/mol. Edit any field — others recompute live.
