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 Formula	C₁₃H₁₈N₂O₄
Molecular Weight	266.29 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	266.12665706 g/mol
Monoisotopic Mass	266.12665706 g/mol
Topological Polar Surface Area	86.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 950596-58-4 manufacturers and suppliers on PharmaCompass