CAS 864825-23-0

1 2D Structure

CAS 864825-23-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethanamine

2.1.2 InChI

InChI=1S/C11H13N3/c1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9/h2-8H,12H2,1H3,(H,13,14)/t8-/m0/s1

2.1.3 InChI Key

XQFMQMXJXWTGON-QMMMGPOBSA-N

2.1.4 Canonical SMILES

CC(C1=NC=C(N1)C2=CC=CC=C2)N

2.1.5 Isomeric SMILES

C[C@@H](C1=NC=C(N1)C2=CC=CC=C2)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 864825-23-0

2. (s)-1-(5-phenyl-1h-imidazol-2-yl)ethanamine

3. (1s)-1-(5-phenyl-1h-imidazol-2-yl)ethanamine

4. (1s)-1-(5-phenyl-1h-imidazol-2-yl)ethan-1-amine

5. (s)-1-(4-phenyl-2-imidazolyl)ethanamine

6. Schembl12506974

7. Schembl18480825

8. Dtxsid20680202

9. Amy19507

10. Cs-m3113

11. Mfcd22689971

12. Zinc95483613

13. Akos015904223

14. Akos016004271

15. Akos025394876

16. Ac-30968

17. As-19955

18. A854834

19. 1h-imidazole-2-methanamine,

20. A-methyl-5-phenyl-, (

21. As)-

2.3 Create Date

2011-05-20

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₃N₃
Molecular Weight	187.24 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	187.110947427 g/mol
Monoisotopic Mass	187.110947427 g/mol
Topological Polar Surface Area	54.7 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	177
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

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CAS 864825-23-0

Chemistry

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