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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
Names and Synonyms:
Milnacipran Hydrochloride
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, hydrochloride (1:1), (1R,2S)-rel-
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, cis-(±)-
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, (1R,2S)-rel-
F 2207
Milnacipran hydrochloride
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, monohydrochloride, cis-
Ixel
Dalcipran
Toledomin
Savella
Tivanyl
Joncia
Identifiers:
SMILES:
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN.Cl
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
Key Properties
Melting Point
181-189 °C
CAS Common Chemistry
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 | 282.81 g/mol | CAS Common Chemistry |
| 282.815 g/mol | RDKit | |
| 282.14989103600004 g/mol | RDKit | |
| 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 |
| LogP | 2.1931999999999996 | RDKit |
| Molar Refractivity | 80.45740000000004 | RDKit |
