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2D Structure
Also known as: 104224-63-7, 2-(1-adamantyl)-4-bromoanisole, 1-(5-bromo-2-methoxy-phenyl)adamantane, 2-(1-adamantane)-4-bromoanisole, 2-(1-adamantyl)-4-bromo anisole, Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-
Molecular Formula
C17H21BrO
Molecular Weight
321.3  g/mol
InChI Key
QQAMHHZQONQBFZ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(5-bromo-2-methoxyphenyl)adamantane
2.1.2 InChI
InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
2.1.3 InChI Key
QQAMHHZQONQBFZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)Br)C23CC4CC(C2)CC(C4)C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 104224-63-7

2. 2-(1-adamantyl)-4-bromoanisole

3. 1-(5-bromo-2-methoxy-phenyl)adamantane

4. 2-(1-adamantane)-4-bromoanisole

5. 2-(1-adamantyl)-4-bromo Anisole

6. Tricyclo[3.3.1.13,7]decane, 1-(5-bromo-2-methoxyphenyl)-

7. Mfcd03855308

8. Schembl178217

9. Schembl12635527

10. 2-(1-adamantyl)-4bromo Anisole

11. Dtxsid30391054

12. 2-(1-adamantyl)-4-bromo-anisole

13. Amy40347

14. Bcp17031

15. Zinc4653425

16. Ac7880

17. Stk664462

18. Akos003351508

19. Akos025310648

20. 2-(1-adamantyl)-4-bromomethoxybenzene

21. Ab16832

22. Ac-7765

23. Cs-w009894

24. 1-(5-bromo-2-methoxyphenyl) Adamantane

25. 1-(5-bromo-2-methoxyphenyl)-adamantane

26. Ncgc00340352-01

27. As-13412

28. Ls-14590

29. Sy051028

30. 3-(1-adamantyl)-1-bromo-4-methoxybenzene

31. 3-(1-adamantyl)-4-methoxy-1-bromobenzene

32. Ft-0642563

33. Ab01333004-02

34. 224a637

35. Q-101321

36. 1-(5-bromo-2-methoxyphenyl)tricyclo[3.3.1.1~3,7~]decane

2.3 Create Date
2005-09-06
3 Chemical and Physical Properties
Molecular Weight 321.3 g/mol
Molecular Formula C17H21BrO
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass320.07758 g/mol
Monoisotopic Mass320.07758 g/mol
Topological Polar Surface Area9.2 Ų
Heavy Atom Count19
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1