CAS 84449-81-0

1 2D Structure

CAS 84449-81-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-piperidin-1-ylethoxy)benzoyl chloride;hydrochloride

2.1.2 InChI

InChI=1S/C14H18ClNO2.ClH/c15-14(17)12-4-6-13(7-5-12)18-11-10-16-8-2-1-3-9-16;/h4-7H,1-3,8-11H2;1H

2.1.3 InChI Key

WHKJLXLFQNXNNR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84449-81-0

2. 4-(2-(1-piperidino)ethoxy)benzoic Acid Hcl

3. Schembl226627

4. Whkjlxlfqnxnnr-uhfffaoysa-n

5. Benzoyl Chloride, 4-[2-(1-piperidinyl)ethoxy]-, Hydrochloride

6. Mfcd03425388

7. Mfcd09907602

8. At22331

9. Sy308933

10. 4-(2-piperidinoethoxy)benzoyl Chloride, Hydrochloride

11. 4-(2-piperidin-1-ylethoxy)benzoyl Chloride;hydrochloride

12. 4-[2-(1-piperidyl)ethoxy]benzoyl Chloride Hydrochloride

13. 4-(2-piperidin-1-yl-ethoxy)-benzoyl Chloride Hydrochloride

14. 4-(2-piperidine-1-ylethoxy)benzoyl Chloride Hydrochloride

15. 4-(2-(piperidin-1-yl)ethoxy)benzoyl Chloride Hydrochloride

2.3 Create Date

2007-06-18

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉Cl₂NO₂
Molecular Weight	304.2 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	29.5
Heavy Atom Count	19
Formal Charge	0
Complexity	259
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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