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1H-Azepine, 1-[2-[4-(Chloromethyl)Phenoxy]Ethyl]Hexahydro-, Hydrochloride (1:1)
CAS: 223251-25-0 | C15H23Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223251-25-0
Molecular Formula:
C15H23Cl2NO
Molecular Mass:
304.26 g/mol
Names and Synonyms:
1H-Azepine, 1-[2-[4-(Chloromethyl)Phenoxy]Ethyl]Hexahydro-, Hydrochloride (1:1)
1H-Azepine, 1-[2-[4-(chloromethyl)phenoxy]ethyl]hexahydro-, hydrochloride (1:1)
1H-Azepine, 1-[2-[4-(chloromethyl)phenoxy]ethyl]hexahydro-, hydrochloride
4-(2-Azepan-1-ylethoxy)benzyl chloride hydrochloride
N-(2-(4-Chloromethylphenoxy)ethyl)hexahydro-1H-azepine hydrochloride
2-(4-(Chloromethyl)phenoxy)ethylazepane hydrochloride
Identifiers:
SMILES:
Cl.ClCc1ccc(OCCN2CCCCCC2)cc1
InChI:
InChI=1S/C15H22ClNO.ClH/c16-13-14-5-7-15(8-6-14)18-12-11-17-9-3-1-2-4-10-17;/h5-8H,1-4,9-13H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 304.26 g/mol | CAS Common Chemistry |
| 304.261 g/mol | RDKit | |
| 303.115669716 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC1=CC=C(OCCN2CCCCCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClNO.ClH/c16-13-14-5-7-15(8-6-14)18-12-11-17-9-3-1-2-4-10-17;/h5-8H,1-4,9-13H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RMVQWASPAGLTRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Azepine, 1-[2-[4-(chloromethyl)phenoxy]ethyl]hexahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 4.102000000000003 | RDKit |
| Molar Refractivity | 83.65000000000005 | RDKit |
