(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride

C13H17Cl2NO2 — CID 2942288

IUPAC(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H
InChIKeyCIECSDFWVRRVOB-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.01
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride

(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride (PubChem CID 2942288) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride
PubChem CID2942288
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H
InChIKeyCIECSDFWVRRVOB-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride (CID 2942288) is (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride is CN1CCC(OC(=O)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride?
The InChIKey is CIECSDFWVRRVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10;/h2-4,9,12H,5-8H2,1H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride?
(1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-chlorobenzoate;hydrochloride is sourced from PubChem (CID 2942288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).