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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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3 API Suppliers
2 USDMF
1 JDMF

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Chemistry

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Also known as: 94-32-6, Ethyl p-butylaminobenzoate, Ethyl 4-butylaminobenzoate, Benzoic acid, 4-(butylamino)-, ethyl ester, 4-(butylamino)benzoic acid ethyl ester, D68ep3v31w

Molecular Formula

C₁₃H₁₉NO₂

Molecular Weight

221.29 g/mol

InChI Key

GTXRSQYDLPYYNW-UHFFFAOYSA-N

FDA UNII

D68EP3V31W

1 2D Structure

Ethyl 4-Butylamino-Benzoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-(butylamino)benzoate

2.1.2 InChI

InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3

2.1.3 InChI Key

GTXRSQYDLPYYNW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCNC1=CC=C(C=C1)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

D68EP3V31W

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 94-32-6

2. Ethyl P-butylaminobenzoate

3. Ethyl 4-butylaminobenzoate

4. Benzoic Acid, 4-(butylamino)-, Ethyl Ester

5. 4-(butylamino)benzoic Acid Ethyl Ester

6. D68ep3v31w

7. 4-(n-butylamino)benzoic Acid Ethyl Ester

8. Ethyl 4-(butylamino)benzoate(4-(butylamino)benzoic Acid Ethyl Ester)

9. Unii-d68ep3v31w

10. Einecs 202-322-9

11. Ethyl P-(butylamino) Benzoate

12. Schembl5025348

13. Ethyl 4-(n-butylamino)benzoate

14. Ethyl-(4-n-butylamino)benzoate

15. Dtxsid1059101

16. Ethyl 4-(butylamino)benzoate #

17. Amy8838

18. Cs-m3379

19. Zinc1848484

20. Ethyl 4-(butylamino)benzoate, 98%

21. Mfcd00017283

22. Akos009048578

23. As-14744

24. Db-057490

25. Ft-0616833

26. A844918

27. W-109351

28. Q27276166

29. Ethyl 4-(butylamino)benzoate; Ethyl P-butylaminobenzoate

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉NO₂
Molecular Weight	221.29 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	221.141578849 g/mol
Monoisotopic Mass	221.141578849 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	198
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