CAS 91374-25-3

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Also known as: 91374-25-3, 2-[2-(dipropylamino)ethyl]-6-nitrophenylacetic acid hydrochloride, 2-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]acetic acid;hydrochloride, 2-[2-(dipropylamino)ethyl]-6-nitro-phenyl acetic acid, 2-(2-(2-(dipropylamino)ethyl)-6-nitrophenyl)-acetic acid hydrochloride, 2-(2-(dipropylamino)ethyl)-6-nitrophenylacetic acid hydrochloride

Molecular Formula

C₁₆H₂₅ClN₂O₄

Molecular Weight

344.8 g/mol

InChI Key

FPWCGNYEZSMQIY-UHFFFAOYSA-N

1 2D Structure

CAS 91374-25-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]acetic acid;hydrochloride

2.1.2 InChI

InChI=1S/C16H24N2O4.ClH/c1-3-9-17(10-4-2)11-8-13-6-5-7-15(18(21)22)14(13)12-16(19)20;/h5-7H,3-4,8-12H2,1-2H3,(H,19,20);1H

2.1.3 InChI Key

FPWCGNYEZSMQIY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCN(CCC)CCC1=C(C(=CC=C1)[N+](=O)[O-])CC(=O)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 91374-25-3

2. 2-[2-(dipropylamino)ethyl]-6-nitrophenylacetic Acid Hydrochloride

3. 2-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]acetic Acid;hydrochloride

4. 2-[2-(dipropylamino)ethyl]-6-nitro-phenyl Acetic Acid

5. 2-(2-(2-(dipropylamino)ethyl)-6-nitrophenyl)-acetic Acid Hydrochloride

6. 2-(2-(dipropylamino)ethyl)-6-nitrophenylacetic Acid Hydrochloride

7. 2-[2-[2-(dipropylamino)ethyl]-6-nitrophenyl]acetic Acid Hydrochloride

8. Schembl2012929

9. Dtxsid00543083

10. 2-(2-(2-(dipropylamino)ethyl)-6-nitrophenyl)aceticacidhydrochloride

11. Akos015890608

12. Ac-24174

13. Ft-0653293

14. 374d253

15. J-505423

16. [2-nitro-6-(2-dipropylamino-ethyl)-phenyl]-acetic Acid Hydrochloride

17. 2-nitro-6-(2-di-n-propylaminoethyl)-phenyl Acetic Acid Hydrochloride

18. 2-nitro-6-[2-(n,n-di-n-propyl Amino)ethyl]phenyl Acetic Acid Hydrochloride

19. 6-(2-di-n-propylaminoethyl)-2-nitro Phenyl Acetic Acid Hydrochloride

20. 6-[2-(di-n-propylamino) Ethyl]-2-nitrophenyl-acetic Acid Hydrochloride

21. {2-[2-(dipropylamino)ethyl]-6-nitrophenyl}acetic Acid--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅ClN₂O₄
Molecular Weight	344.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	344.1502850 g/mol
Monoisotopic Mass	344.1502850 g/mol
Topological Polar Surface Area	86.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	351
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	2

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