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Molecule
N-[4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenylidene]Methanamine
CAS: 79560-20-6 · C17H15Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79560-20-6
- Molecular Formula
- C17H15Cl2N
- Molecular Mass
- 304.22 g/mol
Identifiers
CAS Registry Number
79560-20-6
SMILES
CN=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChI Key
MGBVAZJASCWJGJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3
Names and Synonyms
- N-[4-(3,4-Dichlorophenyl)-3,4-Dihydro-1(2H)-Naphthalenylidene]Methanamine Systematic Name
- Methanamine, N-[4-(3,4-dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]- Synonym
- N-[4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.22 g/mol | CAS Common Chemistry |
| 304.214 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C2C=3C=CC=CC3C(=NC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12H,7,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGBVAZJASCWJGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]methanamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 5.3380000000000045 | RDKit |
| 5.338 | RDKit | |
| Molar Refractivity | 86.44200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 303.05815484 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 = 304.22 g/mol. Edit any field — others recompute live.
