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Molecule
Benzenamine, N-[[2-Chloro-3-[(Phenylamino)Methylene]-1-Cyclohexen-1-Yl]Methylene]-, Hydrochloride (1:1)
CAS: 63857-00-1 · C20H20Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63857-00-1
- Molecular Formula
- C20H20Cl2N2
- Molecular Mass
- 359.30 g/mol
Identifiers
CAS Registry Number
63857-00-1
SMILES
Cl.ClC1=C(C=Nc2ccccc2)CCCC1=CNc1ccccc1
InChI Key
VFKQWKQWRNVXTA-UHFFFAOYSA-N
InChI
InChI=1S/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H
Names and Synonyms
- Benzenamine, N-[[2-Chloro-3-[(Phenylamino)Methylene]-1-Cyclohexen-1-Yl]Methylene]-, Hydrochloride (1:1) Systematic Name
- Benzenamine, N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclohexen-1-yl]methylene]-, hydrochloride (1:1) Synonym
- Benzenamine, N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclohexen-1-yl]methylene]-, monohydrochloride Synonym
- N-[(3-(Anilinomethylene)-2-chloro-1-cyclohexen-1-yl)methylene]aniline monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.30 g/mol | CAS Common Chemistry |
| 359.3 g/mol | RDKit | |
| 359.294 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=C(C=NC=2C=CC=CC2)CCCC1=CNC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19ClN2.ClH/c21-20-16(14-22-18-10-3-1-4-11-18)8-7-9-17(20)15-23-19-12-5-2-6-13-19;/h1-6,10-15,22H,7-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VFKQWKQWRNVXTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclohexen-1-yl]methylene]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 6.483500000000005 | RDKit |
| 6.4835 | RDKit | |
| Molar Refractivity | 106.71970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 358.100354 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
180
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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 = 359.30 g/mol. Edit any field — others recompute live.
