CAS 61990-51-0

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Also known as: 61990-51-0, 1-(dimethylamino)propan-2-ol with 4-acetamidobenzoate, Dimepranol acedoben (usan), Dimepranol acedoben [usan], 4-acetamidobenzoic acid;1-(dimethylamino)propan-2-ol, 1v339imq38

Molecular Formula

C₁₄H₂₂N₂O₄

Molecular Weight

282.34 g/mol

InChI Key

FJFQBKRMSCKTSE-UHFFFAOYSA-N

FDA UNII

1V339IMQ38

1 2D Structure

CAS 61990-51-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamidobenzoic acid;1-(dimethylamino)propan-2-ol

2.1.2 InChI

InChI=1S/C9H9NO3.C5H13NO/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3

2.1.3 InChI Key

FJFQBKRMSCKTSE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

1V339IMQ38

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(acetylamino)benzoic Acid-1-(dimethylamino)-2-propanol

2. 4-abdap

3. N,n-dimethylaminoisopropanol-4-acetamidobenzoate

2.3.2 Depositor-Supplied Synonyms

1. 61990-51-0

2. 1-(dimethylamino)propan-2-ol With 4-acetamidobenzoate

3. Dimepranol Acedoben (usan)

4. Dimepranol Acedoben [usan]

5. 4-acetamidobenzoic Acid;1-(dimethylamino)propan-2-ol

6. 1v339imq38

7. 4-(acetylamino)benzoic Acid-1-(dimethylamino)-2-propanol

8. 4-acetamidobenzoic Acid, Compound With 1-(dimethylamino)propan-2-ol

9. 4-acetamidobenzoic Acid, Compound With 1-(dimethylamino)propan-2-ol (1:1)

10. Dimepranol Related Compound (n,n-dimethylamino-2-propanol P-acetamido Benzoic Acid)

11. Schembl668230

12. Unii-1v339imq38

13. 4-acetamidobenzoic Acid,1-(dimethylamino)propan-2-ol

14. Dtxsid90977530

15. Nsc59001

16. Einecs 263-361-5

17. Mfcd00867576

18. Nsc-59001

19. Dimepranol-4-acetamidobenzoate

20. 4-acetamidobenzoic Acid, Compound With 1-(dimethylamino)propan-2-ol (1

21. Akos030228580

22. Ds-9456

23. Cs-0186651

24. D03836

25. N,n-dimethylaminoisopropanol-4-acetamidobenzoate

26. A868585

27. Q27252931

28. (+-)-1-(dimethylamino)-2-propanol, P-acetamidobenzoate (salt)

29. (+/-)-1-(dimethylamino)-2-propanol, P-acetamidobenzoate (salt)

30. 2-propanol, 1-(dimethylamino)-, (+-)-, 4-(acetylamino)benzoate (salt)

31. 2-propanol, 1-(dimethylamino)-, (+/-)-, 4-(acetylamino)benzoate (salt)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂N₂O₄
Molecular Weight	282.34 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	282.15795719 g/mol
Monoisotopic Mass	282.15795719 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	252
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	2