4CH-015567

1 2D Structure

4CH-015567

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-amino-2-methylbenzoate

2.1.2 InChI

InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3

2.1.3 InChI Key

NRTWXBXJSGGTTE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)N)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6933-47-7

2. Methyl4-amino-2-methylbenzoate

3. 4-amino-2-methyl-benzoic Acid Methyl Ester

4. 4-amino-2-methylbenzoic Acid Methyl Ester

5. Benzoic Acid, 4-amino-2-methyl-, Methyl Ester

6. Mfcd08458829

7. Methyl 4-amino-2-methyl-benzoate

8. Schembl132755

9. Dtxsid60470361

10. Methyl 4-azanyl-2-methyl-benzoate

11. Act05107

12. Bcp24548

13. Stl220828

14. Zinc15442543

15. Akos005258859

16. Am83064

17. Cs-w003522

18. Ds-1125

19. Sb76534

20. Ac-23049

21. Sy030415

22. Ts-02209

23. Db-032234

24. Ft-0630101

25. En300-68820

26. A26855

27. 933m477

28. A836438

29. J-522289

30. Z1100275569

31. 4-amino-2-methylbenzoic Acid Methyl Ester;methyl 4-amino-2-methylbenzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO₂
Molecular Weight	165.19 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	165.078978594 g/mol
Monoisotopic Mass	165.078978594 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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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4CH-015567

Chemistry

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