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1,5-Methano-1H-3-Benzazepine, 2,3,4,5-Tetrahydro-, Hydrochloride (1:1)
CAS: 230615-52-8 | C11H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
230615-52-8
Molecular Formula:
C11H14ClN
Molecular Mass:
195.69 g/mol
Names and Synonyms:
1,5-Methano-1H-3-Benzazepine, 2,3,4,5-Tetrahydro-, Hydrochloride (1:1)
1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, hydrochloride (1:1)
1,5-Methano-1H-3-benzazepine, 2,3,4,5-tetrahydro-, hydrochloride
2,3,4,5-Tetrahydro-1H-1,5-methanobenzo[d]azepine hydrochloride
Identifiers:
SMILES:
Cl.c1ccc2c(c1)C1CNCC2C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.69 g/mol | CAS Common Chemistry |
| 195.69299999999998 g/mol | RDKit | |
| 195.081477128 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 |
| Molar Refractivity | 56.65870000000003 | RDKit |
