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Also known as: 950596-58-4, 4-5-bis(2-methoxyethoxy)-2-aminobenzonitrile, Schembl482053, Benzonitrile, 2-amino-4,5-bis(2-methoxyethoxy)-, Dtxsid70635828, Mfcd16619377
Molecular Formula
C13H18N2O4
Molecular Weight
266.29  g/mol
InChI Key
XCXKYIJVCWFCLF-UHFFFAOYSA-N

CAS 950596-58-4
1 2D Structure

CAS 950596-58-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-4,5-bis(2-methoxyethoxy)benzonitrile
2.1.2 InChI
InChI=1S/C13H18N2O4/c1-16-3-5-18-12-7-10(9-14)11(15)8-13(12)19-6-4-17-2/h7-8H,3-6,15H2,1-2H3
2.1.3 InChI Key
XCXKYIJVCWFCLF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COCCOC1=C(C=C(C(=C1)C#N)N)OCCOC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 950596-58-4

2. 4-5-bis(2-methoxyethoxy)-2-aminobenzonitrile

3. Schembl482053

4. Benzonitrile, 2-amino-4,5-bis(2-methoxyethoxy)-

5. Dtxsid70635828

6. Mfcd16619377

7. Zinc66331673

8. Akos015895490

9. Ds-18424

10. Am20090608

11. Cs-0150174

12. Ft-0694095

13. F19646

14. 596a584

15. J-514268

2.3 Create Date
2008-02-11
3 Chemical and Physical Properties
Molecular Weight 266.29 g/mol
Molecular Formula C13H18N2O4
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass266.12665706 g/mol
Monoisotopic Mass266.12665706 g/mol
Topological Polar Surface Area86.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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