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Benzoctamine Hydrochloride
CAS: 10085-81-1 | C18H20ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10085-81-1
Molecular Formula:
C18H20ClN
Molecular Mass:
285.82 g/mol
Names and Synonyms:
Benzoctamine Hydrochloride
9,10-Ethanoanthracene-9(10H)-methanamine, N-methyl-, hydrochloride (1:1)
9,10-Ethanoanthracene-9(10H)-methylamine, N-methyl-, hydrochloride
9,10-Ethanoanthracene-9(10H)-methanamine, N-methyl-, hydrochloride
Benzoctamine hydrochloride
Tacitin
9-(Methylaminomethyl)-9,10-dihydro-9,10-ethanoanthracene hydrochloride
Ba-30803
Tracitin
Identifiers:
SMILES:
CNCC12CCC(c3ccccc31)c1ccccc12.Cl
InChI:
InChI=1S/C18H19N.ClH/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;/h2-9,13,19H,10-12H2,1H3;1H
Key Properties
Melting Point
320-322 °C
CAS Common Chemistry
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 | 285.82 g/mol | CAS Common Chemistry |
| 285.818 g/mol | RDKit | |
| 285.12842732 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C3C=4C=CC=CC4C2(CNC)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N.ClH/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;/h2-9,13,19H,10-12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NZPJYSIIKYJREH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320-322 °C | CAS Common Chemistry |
| Name | Benzoctamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.853000000000003 | RDKit |
| Molar Refractivity | 85.91570000000004 | RDKit |
