CAS 705289-61-8

1 2D Structure

CAS 705289-61-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol

2.1.2 InChI

InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2/t19-/m1/s1

2.1.3 InChI Key

ZJQSBXXYLQGZBR-LJQANCHMSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

2.1.5 Isomeric SMILES

C1CN(CCN1CCO)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

3MUQ2LJ1P5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 705289-61-8

2. 728948-88-7

3. 2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol

4. 3muq2lj1p5

5. 4-((r)-(4-chlorophenyl)phenylmethyl)-1-piperazineethanol

6. Unii-3muq2lj1p5

7. Schembl13845055

8. Dtxsid80651150

9. Zinc19365515

10. (r)-2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethan-1-ol

11. 2-{4-[(r)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol

2.4 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃ClN₂O
Molecular Weight	330.8 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	330.1498911 g/mol
Monoisotopic Mass	330.1498911 g/mol
Topological Polar Surface Area	26.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	332
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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