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Molecule
N-Methylparoxetine
CAS: 110429-36-2 · C20H22FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110429-36-2
- Molecular Formula
- C20H22FNO3
- Molecular Mass
- 343.40 g/mol
Identifiers
CAS Registry Number
110429-36-2
SMILES
CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChI Key
MOJZPKOBKCXNKG-YJBOKZPZSA-N
InChI
InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1
Names and Synonyms
- N-Methylparoxetine Common Name
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S,4R)- Synonym
- Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-, (3S-trans)- Synonym
- (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine Synonym
- (-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine Synonym
- N-Methylparoxetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.40 g/mol | CAS Common Chemistry |
| 343.39800000000014 g/mol | RDKit | |
| 343.398 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)C2CCN(C)CC2COC3=CC=C4OCOC4=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOJZPKOBKCXNKG-YJBOKZPZSA-N | CAS Common Chemistry |
| Name | N-Methylparoxetine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.930000000000003 Ų | RDKit |
| 30.93 Ų | RDKit | |
| 30.7 Ų | chempirical lib | |
| LogP | 3.668700000000003 | RDKit |
| 3.6687 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 92.80500000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 343.15837178399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 343.40 g/mol. Edit any field — others recompute live.
