CAS 163837-57-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(R)-(4-chlorophenyl)-phenylmethanamine

2.1.2 InChI

InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m1/s1

2.1.3 InChI Key

XAFODXGEQUOEKN-CYBMUJFWSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)N

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

R666AH9N3Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 163837-57-8

2. (r)-(4-chlorophenyl)-phenylmethanamine

3. Benzenemethanamine, 4-chloro-alpha-phenyl-, (alphar)-

4. Impurity Gl-1

5. Schembl588409

6. R666ah9n3z

7. [(r)-4-chlorobenzhydryl]amine

8. Zinc155170

9. Mfcd12068384

10. (r)-(4-chlorophenyl)phenylmethanamine

11. Akos015888722

12. (-)-alpha-(4-chlorophenyl)benzylamine

13. Bs-50951

14. (r)-(4-chloro-phenyl)-phenyl-methylamine

15. Y12435

16. (-)-((4-chlorophenyl)phenylmethyl)amine

17. Benzenemethanamine, 4-chloro-.alpha.-phenyl-, (.alpha.r)-

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂ClN
Molecular Weight	217.69 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	217.0658271 g/mol
Monoisotopic Mass	217.0658271 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	181
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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