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Molecule
Milnacipran Hydrochloride
CAS: 101152-94-7 · C15H23ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101152-94-7
- Molecular Formula
- C15H23ClN2O
- Molecular Mass
- 282.81 g/mol
Identifiers
CAS Registry Number
101152-94-7
SMILES
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl
InChI Key
XNCDYJFPRPDERF-BYSCGGDUNA-N
InChI
InChI=1/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/s2
Names and Synonyms
- Milnacipran Hydrochloride Common Name
- Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, hydrochloride (1:1), (1R,2S)-rel- Synonym
- Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, cis-(±)- Synonym
- Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, (1R,2S)-rel- Synonym
- F 2207 Synonym
- Milnacipran hydrochloride Synonym
- Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, cis- Synonym
- Ixel Synonym
- Dalcipran Synonym
- Toledomin Synonym
- Savella Synonym
- Tivanyl Synonym
- Joncia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.81 g/mol | CAS Common Chemistry |
| 282.815 g/mol | RDKit | |
| 282.812 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N(CC)CC)C1(C=2C=CC=CC2)CC1CN | CAS Common Chemistry |
| InChI | InChI=1/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=XNCDYJFPRPDERF-BYSCGGDUNA-N | CAS Common Chemistry |
| Melting Point | 181-189 °C | CAS Common Chemistry |
| Name | Milnacipran hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.33 Ų | RDKit |
| 46.1 Ų | chempirical lib | |
| LogP | 2.1931999999999996 | RDKit |
| 2.1932 | RDKit | |
| Molar Refractivity | 80.45740000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 282.14989103600004 g/mol | RDKit |
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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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.
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MW = 282.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H23ClN2O.
