CAS 1116-77-4

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Also known as: 1116-77-4, (4,4-diethoxy-butyl)-dimethyl-amine, 4,4-diethoxy-n,n-dimethylbutan-1-amine, 4,4-diethoxy-n,n-dimethylbutanamine, 4,4-diethoxy-n,n-dimethylbutylamine, 1-butanamine, 4,4-diethoxy-n,n-dimethyl-

Molecular Formula

C₁₀H₂₃NO₂

Molecular Weight

189.30 g/mol

InChI Key

QKXMWBLNSPNBEY-UHFFFAOYSA-N

FDA UNII

P64QEI4T0I

1 2D Structure

CAS 1116-77-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,4-diethoxy-N,N-dimethylbutan-1-amine

2.1.2 InChI

InChI=1S/C10H23NO2/c1-5-12-10(13-6-2)8-7-9-11(3)4/h10H,5-9H2,1-4H3

2.1.3 InChI Key

QKXMWBLNSPNBEY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(CCCN(C)C)OCC

2.2 Other Identifiers

2.2.1 UNII

P64QEI4T0I

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1116-77-4

2. (4,4-diethoxy-butyl)-dimethyl-amine

3. 4,4-diethoxy-n,n-dimethylbutan-1-amine

4. 4,4-diethoxy-n,n-dimethylbutanamine

5. 4,4-diethoxy-n,n-dimethylbutylamine

6. 1-butanamine, 4,4-diethoxy-n,n-dimethyl-

7. 4-(dimethylamino)butyraldehyde Diethyl Acetal

8. 4,4-diethoxy-n,n-dimethyl Butylamine

9. Zolmitriptan Related Compound H

10. 4-dimethylaminobutyraldehyde Diethyl Acetal

11. Mfcd00671479

12. P64qei4t0i

13. 111666-77-4

14. 4-(dimethylamino)butanal Diethyl Acetal

15. Zolmitriptan Related Compound H [usp-rs]

16. 4,4-diethoxy-n, N-dimethyl-butylamine

17. 4-dimethylaminobutyraldehyde Diethylacetal

18. Unii-p64qei4t0i

19. Schembl823290

20. Dtxsid50338168

21. 4-dimethylaminobutanal Diethylacetal

22. Act04416

23. Baa11677

24. Zinc2567269

25. Akos015908664

26. Ac-2019

27. Sb30689

28. 4-(dimethylamino) Butanal Diethylacetal

29. (4,4-diethoxybutyl)dimethylamine

30. As-13097

31. Sy049351

32. 4,4-diethoxy-n,n-dimethyl-1-butanamine #

33. Db-028632

34. 4-(dimethylamino)-butyraldehyde Diethylacetal

35. Cs-0186902

36. D3973

37. Ft-0654014

38. Ft-0654496

39. J1131

40. W11982

41. A802394

42. Q-101941

43. Zolmitriptan Related Compound H, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₂₃NO₂
Molecular Weight	189.30 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	189.172878976 g/mol
Monoisotopic Mass	189.172878976 g/mol
Topological Polar Surface Area	21.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	101
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