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Molecule
1,5-Methano-1H-3-Benzazepine, 2,3,4,5-Tetrahydro-, Hydrochloride (1:1)
CAS: 230615-52-8 · C11H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 230615-52-8
- Molecular Formula
- C11H14ClN
- Molecular Mass
- 195.69 g/mol
Identifiers
CAS Registry Number
230615-52-8
SMILES
Cl.c1ccc2c(c1)C1CNCC2C1
InChI Key
WWJDLIUDQHFAGC-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N.ClH/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1;/h1-4,8-9,12H,5-7H2;1H
Names and Synonyms
- 1,5-Methano-1H-3-Benzazepine, 2,3,4,5-Tetrahydro-, Hydrochloride (1:1) Systematic Name
- 1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, hydrochloride (1:1) Synonym
- 1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, hydrochloride Synonym
- 2,3,4,5-Tetrahydro-1H-1,5-methanobenzo[d]azepine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.69 g/mol | CAS Common Chemistry |
| 195.69299999999998 g/mol | RDKit | |
| 195.693 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C3CNCC2C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N.ClH/c1-2-4-11-9-5-8(6-12-7-9)10(11)3-1;/h1-4,8-9,12H,5-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WWJDLIUDQHFAGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.2824999999999998 | RDKit |
| 2.2825 | RDKit | |
| Molar Refractivity | 56.65870000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 195.081477128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 195.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClN.
