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Molecule
Benzathine
CAS: 140-28-3 · C16H20N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-28-3
- Molecular Formula
- C16H20N2
- Molecular Mass
- 240.35 g/mol
Identifiers
CAS Registry Number
140-28-3
SMILES
c1ccc(CNCCNCc2ccccc2)cc1
InChI Key
JUHORIMYRDESRB-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
Names and Synonyms
- Benzathine Synonym
- 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)- Synonym
- Ethylenediamine, N,N′-dibenzyl- Synonym
- 1,2-Ethanediamine, N,N′-bis(phenylmethyl)- Synonym
- N1,N2-Bis(phenylmethyl)-1,2-ethanediamine Synonym
- Benzathine Synonym
- Benzatin Synonym
- 1,2-Bis(benzylamino)ethane Synonym
- DBED Synonym
- N,N′-Dibenzylethylenediamine Synonym
- N,N′-Dibenzyl-1,2-ethanediamine Synonym
- N,N′-Dibenzyl-1,2-ethylenediamine Synonym
- N,N′-Dibenzyl-1,2-diaminoethane Synonym
- N,N′-Bis(phenylmethyl)-1,2-ethanediamine Synonym
- NSC 5632 Synonym
- NSC 62936 Synonym
- Benzyl (2-(benzylamino)ethyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.35 g/mol | CAS Common Chemistry |
| 240.35000000000002 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.024 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzathine | CAS Common Chemistry |
| Boiling Point | 212-213 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JUHORIMYRDESRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | Benzathine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 2.5660000000000007 | RDKit |
| 2.566 | RDKit | |
| Molar Refractivity | 76.29740000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 240.16264864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 240.35 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20N2.
