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Molecule
Rel-(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthalenamine Hydrochloride (1:1)
CAS: 79617-99-5 · C17H18Cl3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79617-99-5
- Molecular Formula
- C17H18Cl3N
- Molecular Mass
- 342.70 g/mol
Identifiers
CAS Registry Number
79617-99-5
SMILES
CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChI Key
BLFQGGGGFNSJKA-UCUSTMMLNA-N
InChI
InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17+;/s2
Names and Synonyms
- Rel-(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-Tetrahydro-N-Methyl-1-Naphthalenamine Hydrochloride (1:1) Systematic Name
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride (1:1), (1R,4S)-rel- Synonym
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans-(±)- Synonym
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1R,4S)-rel- Synonym
- rel-(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1) Synonym
- 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, trans- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.70 g/mol | CAS Common Chemistry |
| 342.69699999999995 g/mol | RDKit | |
| 342.697 g/mol | RDKit | |
| 342.688 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(NC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17+;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLFQGGGGFNSJKA-UCUSTMMLNA-N | CAS Common Chemistry |
| Name | rel-(1R,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 5.601400000000004 | RDKit |
| 5.6014 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 93.02970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 341.05048261599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 342.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18Cl3N.
