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Molecule
Rel-(1R,2R)-1,2-Diphenyl-1,2-Ethanediamine
CAS: 16635-95-3 · C14H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16635-95-3
- Molecular Formula
- C14H16N2
- Molecular Mass
- 212.30 g/mol
Identifiers
CAS Registry Number
16635-95-3
SMILES
N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1
InChI Key
PONXTPCRRASWKW-ZCWZLOQUNA-N
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
Names and Synonyms
- Rel-(1R,2R)-1,2-Diphenyl-1,2-Ethanediamine Systematic Name
- 1,2-Ethanediamine, 1,2-diphenyl-, (1R,2R)-rel- Synonym
- Ethylenediamine, 1,2-diphenyl-, (±)- Synonym
- 1,2-Ethanediamine, 1,2-diphenyl-, (R*,R*)-(±)- Synonym
- rel-(1R,2R)-1,2-Diphenyl-1,2-ethanediamine Synonym
- (R*,R*)-(±)-1,2-Diphenylethylenediamine Synonym
- dl-Stilbenediamine Synonym
- (±)-Stilbenediamine Synonym
- (±)-1,2-Diphenyl-1,2-ethanediamine Synonym
- NSC 167211 Synonym
- DL-1,2-Diphenyl-1,2-ethanediamine Synonym
- rac-1,2-Diphenylethylenediamine Synonym
- rac-1,2-Diphenylethane-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.29599999999996 g/mol | RDKit | |
| 212.296 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 |
| 2.3864 | RDKit | |
| 2.36 | chempirical lib | |
| Molar Refractivity | 66.74080000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 212.131348512 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 = 212.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N2.
