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1,2-Ethanediamine, N1,N2-Bis(Phenylmethyl)-, Acetate (1:2)
CAS: 122-75-8 | C18H24N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-75-8
Molecular Formula:
C18H24N2O2
Molecular Mass:
300.40 g/mol
Names and Synonyms:
1,2-Ethanediamine, N1,N2-Bis(Phenylmethyl)-, Acetate (1:2)
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)
Ethylenediamine, N,N′-dibenzyl-, diacetate
1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, diacetate
N,N′-Dibenzylethylenediamine diacetate
Benzathine diacetate
NSC 33274
NSC 81591
Identifiers:
SMILES:
CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
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)
Key Properties
Melting Point
110-112 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.40 g/mol | CAS Common Chemistry |
| 300.402 g/mol | RDKit | |
| 300.183778008 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 |
| Molar Refractivity | 89.60720000000006 | RDKit |
