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Benzenamine, N-[3-(Phenylamino)-2-Propen-1-Ylidene]-, Hydrochloride (1:?)
CAS: 50328-50-2 | C15H15ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50328-50-2
Molecular Formula:
C15H15ClN2
Molecular Mass:
258.75 g/mol
Names and Synonyms:
Benzenamine, N-[3-(Phenylamino)-2-Propen-1-Ylidene]-, Hydrochloride (1:?)
Benzenamine, N-[3-(phenylamino)-2-propen-1-ylidene]-, hydrochloride (1:?)
Benzenamine, N-[3-(phenylamino)-2-propenylidene]-, hydrochloride
Aniline, N,N′-1-propen-1-yl-3-ylidene-, hydrochloride
1-Anilino-3-phenylimino-1-propene hydrochloride
Identifiers:
SMILES:
C(=CNc1ccccc1)C=Nc1ccccc1.Cl
InChI:
InChI=1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-13,16H;1H
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 | 258.75 g/mol | CAS Common Chemistry |
| 258.752 g/mol | RDKit | |
| 258.09237616 g/mol | RDKit | |
| Canonical SMILES | Cl.N(=CC=CNC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-13,16H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PBKBURVPAHHUIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, N-[3-(phenylamino)-2-propen-1-ylidene]-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.436500000000003 | RDKit |
| Molar Refractivity | 81.04670000000003 | RDKit |
