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Molecule
4,4′-Ethylenedianiline
CAS: 621-95-4 · C14H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-95-4
- Molecular Formula
- C14H16N2
- Molecular Mass
- 212.30 g/mol
Identifiers
CAS Registry Number
621-95-4
SMILES
Nc1ccc(CCc2ccc(N)cc2)cc1
InChI Key
UHNUHZHQLCGZDA-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2
Names and Synonyms
- 4,4′-Ethylenedianiline Synonym
- Benzenamine, 4,4′-(1,2-ethanediyl)bis- Synonym
- α,α′-Bi-p-toluidine Synonym
- 4,4′-(1,2-Ethanediyl)bis[benzenamine] Synonym
- 4,4′-Diaminobibenzyl Synonym
- 1,2-Bis(p-aminophenyl)ethane Synonym
- 1,2-Bis(4-aminophenyl)ethane Synonym
- 4,4′-Ethylenedianiline Synonym
- 4,4′-Diaminodibenzyl Synonym
- 4,4′-Dibenzyldiamine Synonym
- 4,4′-Diaminodiphenylethane Synonym
- p,p′-Diaminobibenzyl Synonym
- p,p′-Diaminodibenzyl Synonym
- 4,4′-Ethylenebisaniline Synonym
- NSC 44062 Synonym
- NSC 580 Synonym
- NSC 60033 Synonym
- 1,2-Di(4-aminophenyl)ethane Synonym
- 4,4′-Diamino-1,2-diphenylethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.29600000000002 g/mol | RDKit | |
| 212.296 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)CCC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,1-2,15-16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UHNUHZHQLCGZDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 4,4′-Ethylenedianiline | 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 | 2.6362000000000005 | RDKit |
| 2.6362 | RDKit | |
| Molar Refractivity | 69.11680000000003 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
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.
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MW = 212.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N2.
