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Milnacipran
CAS: 92623-85-3 | C15H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92623-85-3
Molecular Formula:
C15H22N2O
Molecular Mass:
246.35 g/mol
Names and Synonyms:
Milnacipran
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, (1R,2S)-rel-
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-(±)-
rel-(1R,2S)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide
Milnacipran
Midalcipran
Cyclopropanecarboxamide, 2-(aminomethyl)-N,N-diethyl-1-phenyl-, cis-
(±)-Milnacipran
(1R,2S)-rel-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide
Milborn
Milnace
Impulsor
Avermilan
Identifiers:
SMILES:
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChI:
InChI=1/C15H22N2O/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/t13-,15+/s2
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 | 246.35 g/mol | CAS Common Chemistry |
| 246.35399999999998 g/mol | RDKit | |
| 246.173213324 g/mol | RDKit | |
| Canonical SMILES | O=C(N(CC)CC)C1(C=2C=CC=CC2)CC1CN | CAS Common Chemistry |
| InChI | InChI=1/C15H22N2O/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/t13-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=GJJFMKBJSRMPLA-UYWMCZCJNA-N | CAS Common Chemistry |
| Name | Milnacipran | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 1.7713999999999999 | RDKit |
| Molar Refractivity | 73.20940000000004 | RDKit |
