3-Isopropoxyaniline, 97%

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Also known as: 41406-00-2, 3-propan-2-yloxyaniline, M-isopropoxyaniline, 3-isopropoxy-phenylamine, 3-(propan-2-yloxy)aniline, Benzenamine, 3-(1-methylethoxy)-

Molecular Formula

C₉H₁₃NO

Molecular Weight

151.21 g/mol

InChI Key

QMGBIPKOKCSUCL-UHFFFAOYSA-N

1 2D Structure

CAS 41406-00-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-propan-2-yloxyaniline

2.1.2 InChI

InChI=1S/C9H13NO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,10H2,1-2H3

2.1.3 InChI Key

QMGBIPKOKCSUCL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC1=CC=CC(=C1)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41406-00-2

2. 3-propan-2-yloxyaniline

3. M-isopropoxyaniline

4. 3-isopropoxy-phenylamine

5. 3-(propan-2-yloxy)aniline

6. Benzenamine, 3-(1-methylethoxy)-

7. M-aminophenyl Isopropyl Ether

8. Isopropoxyaniline

9. 3-isopropoxy Aniline

10. Meta-isopropoxyaniline

11. 3-isopropoxybenzenamine

12. 3-isopropoxyaniline #

13. 3-isopropoxyaniline, 97%

14. Schembl105230

15. Qmgbipkokcsucl-uhfffaoysa-

16. Dtxsid30341458

17. Amy11232

18. Bbl036331

19. Mfcd00052700

20. Stk500332

21. Akos000146456

22. Cs-w010961

23. Sb75744

24. As-47937

25. Db-049749

26. I0448

27. En300-244056

28. F17045

29. F5608-0062

30. Z239604760

31. Inchi=1/c9h13no/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7h,10h2,1-2h3

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NO
Molecular Weight	151.21 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	35.2
Heavy Atom Count	11
Formal Charge	0
Complexity	114
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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