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Rel-(1R,2R)-1,2-Diphenyl-1,2-Ethanediamine
CAS: 16635-95-3 | C14H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16635-95-3
Molecular Formula:
C14H16N2
Molecular Mass:
212.30 g/mol
Names and Synonyms:
Rel-(1R,2R)-1,2-Diphenyl-1,2-Ethanediamine
1,2-Ethanediamine, 1,2-diphenyl-, (1R,2R)-rel-
Ethylenediamine, 1,2-diphenyl-, (±)-
1,2-Ethanediamine, 1,2-diphenyl-, (R*,R*)-(±)-
rel-(1R,2R)-1,2-Diphenyl-1,2-ethanediamine
(R*,R*)-(±)-1,2-Diphenylethylenediamine
dl-Stilbenediamine
(±)-Stilbenediamine
(±)-1,2-Diphenyl-1,2-ethanediamine
NSC 167211
DL-1,2-Diphenyl-1,2-ethanediamine
rac-1,2-Diphenylethylenediamine
rac-1,2-Diphenylethane-1,2-diamine
Identifiers:
SMILES:
N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChI:
InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/s2
Key Properties
Melting Point
91-93 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.29599999999996 g/mol | RDKit | |
| 212.131348512 g/mol | RDKit | |
| Canonical SMILES | NC(C=1C=CC=CC1)C(N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=PONXTPCRRASWKW-ZCWZLOQUNA-N | CAS Common Chemistry |
| Melting Point | 91-93 °C | CAS Common Chemistry |
| Name | rel-(1R,2R)-1,2-Diphenyl-1,2-ethanediamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 2.386400000000001 | RDKit |
| Molar Refractivity | 66.74080000000002 | RDKit |
