CAS 99010-09-0

1 2D Structure

CAS 99010-09-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-(2-methylpropyl)quinoline-3,4-diamine

2.1.2 InChI

InChI=1S/C13H17N3/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14/h3-6,8-9H,7,14H2,1-2H3,(H,15,16)

2.1.3 InChI Key

JFMKIQOIIMSWIM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CNC1=C(C=NC2=CC=CC=C21)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 99010-09-0

2. 3-amino-4-(2-methylpropylamino)quinoline

3. 4-n-(2-methylpropyl)quinoline-3,4-diamine

4. 3,4-quinolinediamine, N4-(2-methylpropyl)-

5. 4-isobutylamino-3-aminoquinoline

6. Imiquimod Related Compound E

7. N4-(2-methylpropyl)quinoline-3,4-diamine

8. 3-amino-4-(2-methylpropylamino) Quinoline

9. Schembl4725461

10. Dtxsid90461621

11. 3-amino-4-(isobutylamino)quinoline

12. Act01948

13. Zinc21989592

14. Akos015841682

15. Ac-5762

16. 3-amino-4-(2-methylpropyl Amino)quinoline

17. Db-049877

18. 3-amino-4-(2-methylpropyl Amino) Quinoline

19. Am20061657

20. Cs-0240033

21. Ft-0642384

22. N4 -(2-methylpropyl)-3,4-quinolinediamine

23. N4 -(2-methylpropyl)quinoline-3,4-diamine

24. 3-amino-4-(2-methylpropylamino)quinoline Hcl

25. 010a090

26. A845943

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇N₃
Molecular Weight	215.29 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	215.142247555 g/mol
Monoisotopic Mass	215.142247555 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	217
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

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CAS 99010-09-0

Chemistry

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