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Molecule
3-(Dimethylamino)-1-(3-Methoxyphenyl)-2-Methyl-1-Propanone
CAS: 197145-37-2 · C13H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 197145-37-2
- Molecular Formula
- C13H19NO2
- Molecular Mass
- 221.30 g/mol
Identifiers
CAS Registry Number
197145-37-2
SMILES
COc1cccc(C(=O)C(C)CN(C)C)c1
InChI Key
YHCVGGJYRMYIGG-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3
Names and Synonyms
- 3-(Dimethylamino)-1-(3-Methoxyphenyl)-2-Methyl-1-Propanone Systematic Name
- 1-Propanone, 3-(dimethylamino)-1-(3-methoxyphenyl)-2-methyl- Synonym
- 3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methyl-1-propanone Synonym
- 3-Dimethylamino-1-(3-methoxyphenyl)-2-methyl-1-propanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.30 g/mol | CAS Common Chemistry |
| 221.29999999999998 g/mol | RDKit | |
| 221.3 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(OC)C1)C(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHCVGGJYRMYIGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methyl-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.0755999999999997 | RDKit |
| 2.0756 | RDKit | |
| Molar Refractivity | 65.04250000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 221.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 221.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO2.
