CAS 391901-45-4

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4 End Use APIs
52 Related Intermediates

Chemistry

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Also known as: 391901-45-4, Mirabegron (m16), Ym-208876, 2-((4-aminophenethyl)amino)-1-phenylethanol, (r)-, 16j30iow0v, (1r)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol

Molecular Formula

C₁₆H₂₀N₂O

Molecular Weight

256.34 g/mol

InChI Key

TUAHDMSPHZSMQN-INIZCTEOSA-N

FDA UNII

16J30IOW0V

1 2D Structure

CAS 391901-45-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol

2.1.2 InChI

InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1

2.1.3 InChI Key

TUAHDMSPHZSMQN-INIZCTEOSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)N)O

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)N)O

2.2 Other Identifiers

2.2.1 UNII

16J30IOW0V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 391901-45-4

2. Mirabegron (m16)

3. Ym-208876

4. 2-((4-aminophenethyl)amino)-1-phenylethanol, (r)-

5. 16j30iow0v

6. (1r)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol

7. Unii-16j30iow0v

8. (r)-2-(4-aminophenethylamino)-1-phenylethanol

9. Schembl7118929

10. Chembl3550279

11. Benzenemethanol, A-[[[2-(4-aminophenyl)ethyl]amino]methyl]-, (ar)-

12. Mfcd28125625

13. Zinc98181740

14. Akos024464547

15. Benzenemethanol, Alpha-(((2-(4-aminophenyl)ethyl)amino)methyl)-, (alphar)-

16. Ds-7233

17. Cs-0156602

18. (1r)-2-(4-aminophenethylamino)-1-phenylethanol

19. A873697

20. Q27251817

21. Benzenemethanol, .alpha.-(((2-(4-aminophenyl)ethyl)amino)methyl)-, (.alpha.r)-

2.4 Create Date

2011-06-20

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀N₂O
Molecular Weight	256.34 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	256.157563266 g/mol
Monoisotopic Mass	256.157563266 g/mol
Topological Polar Surface Area	58.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	233
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1