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Molecule
1,2-Ethanediamine, N1,N2-Bis(Phenylmethyl)-, Acetate (1:2)
CAS: 122-75-8 · C18H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-75-8
- Molecular Formula
- C18H24N2O2
- Molecular Mass
- 300.40 g/mol
Identifiers
CAS Registry Number
122-75-8
SMILES
CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChI Key
MJPABTWCPARPBD-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2.C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-2(3)4/h1-10,17-18H,11-14H2;1H3,(H,3,4)
Names and Synonyms
- 1,2-Ethanediamine, N1,N2-Bis(Phenylmethyl)-, Acetate (1:2) Synonym
- 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2) Synonym
- Ethylenediamine, N,N′-dibenzyl-, diacetate Synonym
- 1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, diacetate Synonym
- N,N′-Dibenzylethylenediamine diacetate Synonym
- Benzathine diacetate Synonym
- NSC 33274 Synonym
- NSC 81591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.40 g/mol | CAS Common Chemistry |
| 300.402 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2.C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-2(3)4/h1-10,17-18H,11-14H2;1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MJPABTWCPARPBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C | CAS Common Chemistry |
| Name | 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.36 Ų | RDKit |
| LogP | 2.6569000000000003 | RDKit |
| 2.6569 | RDKit | |
| Molar Refractivity | 89.60720000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 300.183778008 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 = 300.40 g/mol. Edit any field — others recompute live.
