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4-[(5,6-Dimethoxy-1-Oxoindan-2-Yl)Methyl]Piperidine
CAS: 120014-30-4 | C17H23NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120014-30-4
Molecular Formula:
C17H23NO3
Molecular Mass:
289.38 g/mol
Names and Synonyms:
4-[(5,6-Dimethoxy-1-Oxoindan-2-Yl)Methyl]Piperidine
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-
2,3-Dihydro-5,6-dimethoxy-2-(4-piperidinylmethyl)-1H-inden-1-one
5,6-Dimethoxy-2-[(4-piperidinyl)methyl]-1-indanone
4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine
5,6-Dimethoxy-2-[(4-piperidyl)methyl]indan-1-one
5,6-Dimethoxy-2-(piperidin-4-ylmethyl)indane-1-one
4-[(5,6-Dimethoxy-1-indanon-2-yl)methyl]piperidine
5,6-Dimethoxy-2-[(piperidin-4-yl)methyl]-2,3-dihydro-1H-inden-1-one
Identifiers:
SMILES:
COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2
InChI:
InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.38 g/mol | CAS Common Chemistry |
| 289.37500000000006 g/mol | RDKit | |
| 289.167793596 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C=C2CC1CC3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGBZORAISITZTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.56 Ų | RDKit |
| LogP | 2.4485 | RDKit |
| Molar Refractivity | 81.28120000000004 | RDKit |
