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ACTIVE PHARMA INGREDIENTS

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Also known as: Mcn5691, Mcn-5691, 99254-95-2, 6nz1chr0u7, Rwj-26240, Benzenepropanamine, n-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)-

Molecular Formula

C₃₀H₃₅NO₃

Molecular Weight

457.6 g/mol

InChI Key

HQDXNTRZJRNPLD-UHFFFAOYSA-N

FDA UNII

6NZ1CHR0U7

1 2D Structure

Mcn-5691

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(2-phenylethynyl)phenyl]-N-methylbutan-2-amine

2.1.2 InChI

InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3

2.1.3 InChI Key

HQDXNTRZJRNPLD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CCC1=C(C=CC(=C1)OC)C#CC2=CC=CC=C2)N(C)CCC3=CC(=C(C=C3)OC)OC

2.2 Other Identifiers

2.2.1 UNII

6NZ1CHR0U7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mcn 5691

2. Mcn-5691

3. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n-dimethyl-2-(phenylethynyl)benzenepropanamine

2.3.2 Depositor-Supplied Synonyms

1. Mcn5691

2. Mcn-5691

3. 99254-95-2

4. 6nz1chr0u7

5. Rwj-26240

6. Benzenepropanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)-

7. Unii-6nz1chr0u7

8. N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(phenylethynyl)phenyl]-n-methylbutan-2-amine

9. Mcn 5691

10. Chembl352255

11. Schembl9218599

12. Dtxsid40912815

13. Rwj26240

14. Hy-u00218

15. Rwj 26240

16. Cs-7359

17. A813779

18. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n-dimethyl-2-(phenylethynyl)benzenepropanamine

19. Benzenepropanamine, N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,.alpha.-dimethyl-2-(2-phenylethynyl)-

20. N-(2-(3,4-dimethoxyphenyl)-ethyl)-5-methoxy-n,alphadimethyl-2-(phenylethynyl)benzenepropanamine

21. N-(2-(3,4-dimethoxyphenyl)ethyl)-5-methoxy-n,.alpha.-dimethyl-2-(2-phenylethynyl)benzenepropanamine

22. N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-methoxy-2-(2-phenylethynyl)phenyl]-n-methyl-butan-2-amine

23. N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-n,alpha-dimethyl-2-(phenylethynyl)benzenepropanamine

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₅NO₃
Molecular Weight	457.6 g/mol
XLogP3	6.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Exact Mass	457.26169398 g/mol
Monoisotopic Mass	457.26169398 g/mol
Topological Polar Surface Area	30.9 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	634
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	1