CAS 391901-45-4

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

6 Suppliers, 6 End Use APIs, 65 Related Intermediates

6 Suppliers
6 End Use APIs
65 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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