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Molecule
1H-3-Benzazepine, 8-Chloro-2,3,4,5-Tetrahydro-1-Methyl-, Hydrochloride (1:1)
CAS: 1431697-94-7 · C11H15Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1431697-94-7
- Molecular Formula
- C11H15Cl2N
- Molecular Mass
- 232.15 g/mol
Identifiers
CAS Registry Number
1431697-94-7
SMILES
CC1CNCCc2ccc(Cl)cc21.Cl
InChI Key
ITIHHRMYZPNGRC-UHFFFAOYSA-N
InChI
InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H
Names and Synonyms
- 1H-3-Benzazepine, 8-Chloro-2,3,4,5-Tetrahydro-1-Methyl-, Hydrochloride (1:1) Systematic Name
- 1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, hydrochloride (1:1) Synonym
- 8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.15 g/mol | CAS Common Chemistry |
| 232.154 g/mol | RDKit | |
| 232.148 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C2C(=C1)C(C)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ITIHHRMYZPNGRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.0110000000000015 | RDKit |
| 3.011 | RDKit | |
| Molar Refractivity | 63.68870000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 231.05815484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 232.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15Cl2N.
