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Molecule
1H-Azepine, 1-[2-[4-(Chloromethyl)Phenoxy]Ethyl]Hexahydro-, Hydrochloride (1:1)
CAS: 223251-25-0 · C15H23Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 223251-25-0
- Molecular Formula
- C15H23Cl2NO
- Molecular Mass
- 304.26 g/mol
Identifiers
CAS Registry Number
223251-25-0
SMILES
Cl.ClCc1ccc(OCCN2CCCCCC2)cc1
InChI Key
RMVQWASPAGLTRZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Azepine, 1-[2-[4-(Chloromethyl)Phenoxy]Ethyl]Hexahydro-, Hydrochloride (1:1) Systematic Name
- 1H-Azepine, 1-[2-[4-(chloromethyl)phenoxy]ethyl]hexahydro-, hydrochloride (1:1) Synonym
- 1H-Azepine, 1-[2-[4-(chloromethyl)phenoxy]ethyl]hexahydro-, hydrochloride Synonym
- 4-(2-Azepan-1-ylethoxy)benzyl chloride hydrochloride Synonym
- N-(2-(4-Chloromethylphenoxy)ethyl)hexahydro-1H-azepine hydrochloride Synonym
- 2-(4-(Chloromethyl)phenoxy)ethylazepane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.26 g/mol | CAS Common Chemistry |
| 304.261 g/mol | RDKit | |
| 304.255 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 4.102000000000003 | RDKit |
| 4.102 | RDKit | |
| Molar Refractivity | 83.65000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 303.115669716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 304.26 g/mol. Edit any field — others recompute live.
