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90717-16-1

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2 Intermediates

2 Intermediates

Chemistry

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Also known as: 90717-16-1, 1-[c-(2-chlorophenyl)-n-methylcarbonimidoyl]cyclopentan-1-ol;hydrochloride, Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride, Schembl3719187, Schembl3719188, Dtxsid40517743

Molecular Formula

C₁₃H₁₇Cl₂NO

Molecular Weight

274.18 g/mol

InChI Key

CKDXSVLVPYBGPG-UHFFFAOYSA-N

1 2D Structure

90717-16-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclopentan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C13H16ClNO.ClH/c1-15-12(13(16)8-4-5-9-13)10-6-2-3-7-11(10)14;/h2-3,6-7,16H,4-5,8-9H2,1H3;1H

2.1.3 InChI Key

CKDXSVLVPYBGPG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN=C(C1=CC=CC=C1Cl)C2(CCCC2)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 90717-16-1

2. 1-[c-(2-chlorophenyl)-n-methylcarbonimidoyl]cyclopentan-1-ol;hydrochloride

3. Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, Hydrochloride

4. Schembl3719187

5. Schembl3719188

6. Dtxsid40517743

7. 2-chlorophenyl-1-hydroxy-1-cyclopentyl N-methyl Ketimine Hydrochloride

8. Akos015895593

9. Akos016010418

10. 717c161

11. A843617

12. 1-[(2-chlorophenyl)-methyliminomethyl]-1-cyclopentanol Hydrochloride

13. 1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol Hydrochloride

14. 1-[c-(2-chlorophenyl)-n-methyl-carbonimidoyl]cyclopentan-1-ol Hydrochloride

15. 1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇Cl₂NO
Molecular Weight	274.18 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	273.0687196 g/mol
Monoisotopic Mass	273.0687196 g/mol
Topological Polar Surface Area	32.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	271
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