Back to Search
Molecule
3-(3-Chloropropyl)-1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One
CAS: 85175-59-3 · C15H18ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85175-59-3
- Molecular Formula
- C15H18ClNO3
- Molecular Mass
- 295.77 g/mol
Identifiers
CAS Registry Number
85175-59-3
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCCl)C=C2
InChI Key
ODEZTTCXWTUAJT-UHFFFAOYSA-N
InChI
InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
Names and Synonyms
- 3-(3-Chloropropyl)-1,3-Dihydro-7,8-Dimethoxy-2H-3-Benzazepin-2-One Systematic Name
- 2H-3-Benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy- Synonym
- 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one Synonym
- 3-(3-Chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2(3H)-one Synonym
- 7,8-Dimethoxy-3-(3-chloropropyl)-1,3-dihydro-2H-3-benzazepin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.77 g/mol | CAS Common Chemistry |
| 295.76599999999996 g/mol | RDKit | |
| 295.766 g/mol | RDKit | |
| 295.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(C=CC=2C=C(OC)C(OC)=CC2C1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H18ClNO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODEZTTCXWTUAJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.77 Ų | RDKit |
| 38.54 Ų | chempirical lib | |
| LogP | 2.6881000000000013 | RDKit |
| 2.6881 | RDKit | |
| Molar Refractivity | 79.33400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 295.097521116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 295.77 g/mol. Edit any field — others recompute live.
