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Molecule
Benzoctamine Hydrochloride
CAS: 10085-81-1 · C18H20ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10085-81-1
- Molecular Formula
- C18H20ClN
- Molecular Mass
- 285.82 g/mol
Identifiers
CAS Registry Number
10085-81-1
SMILES
CNCC12CCC(c3ccccc31)c1ccccc12.Cl
InChI Key
NZPJYSIIKYJREH-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoctamine Hydrochloride Synonym
- 9,10-Ethanoanthracene-9(10H)-methanamine, N-methyl-, hydrochloride (1:1) Synonym
- 9,10-Ethanoanthracene-9(10H)-methylamine, N-methyl-, hydrochloride Synonym
- 9,10-Ethanoanthracene-9(10H)-methanamine, N-methyl-, hydrochloride Synonym
- Benzoctamine hydrochloride Synonym
- Tacitin Synonym
- 9-(Methylaminomethyl)-9,10-dihydro-9,10-ethanoanthracene hydrochloride Synonym
- Ba-30803 Synonym
- Tracitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.82 g/mol | CAS Common Chemistry |
| 285.818 g/mol | RDKit | |
| 285.815 g/mol | chempirical lib | |
| 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 |
| 3.853 | RDKit | |
| Molar Refractivity | 85.91570000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 285.12842732 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 285.82 g/mol. Edit any field — others recompute live.
