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Chemistry

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Also known as: 34915-68-9, 2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile, Bunitrolol [inn], Ko 1366, Ko-1366, (rs)-2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitril

Molecular Formula

C₁₄H₂₀N₂O₂

Molecular Weight

248.32 g/mol

InChI Key

VCVQSRCYSKKPBA-UHFFFAOYSA-N

FDA UNII

F2613LO055

1 2D Structure

Bunitrolol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

2.1.2 InChI

InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3

2.1.3 InChI Key

VCVQSRCYSKKPBA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)NCC(COC1=CC=CC=C1C#N)O

2.2 Other Identifiers

2.2.1 UNII

F2613LO055

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ko 1366

2. Ko-1366

3. Koe 1366

4. Koe-1366

2.3.2 Depositor-Supplied Synonyms

1. 34915-68-9

2. 2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile

3. Bunitrolol [inn]

4. Ko 1366

5. Ko-1366

6. (rs)-2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitril

7. 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

8. F2613lo055

9. Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-

10. Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-

11. Bunitrololum

12. Bunitrololum [inn-latin]

13. Brn 2374567

14. 2-nitrilo-n-tert-butylphenoxypropanolamine

15. Unii-f2613lo055

16. O-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile

17. 2-propanol, 3-(tert-butylamino)-1-(m-cyanophenoxy)-

18. Bunitrolol [mi]

19. Bunitrolol [who-dd]

20. Schembl34720

21. Chembl418134

22. Dtxsid2022701

23. Chebi:135012

24. Benzonitrile, O-(3-(tert-butylamino)-2-hydroxypropoxy)-

25. Akos007930876

26. Ncgc00532503-01

27. Da-06559

28. Ft-0727205

29. Q15634020

30. 1-(2-cyanophenoxy)-2-hydroxy-3-tert.-butylamino Propane

31. 1-(2-cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane

32. 2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)benzonitrile

33. (+/-)-1-(2-cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀N₂O₂
Molecular Weight	248.32 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	248.152477885 g/mol
Monoisotopic Mass	248.152477885 g/mol
Topological Polar Surface Area	65.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1