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

C13H17Cl2NO2 — CID 16682261

IUPAC(1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-8-2-3-12(9-15)17-13(16)10-4-6-11(14)7-5-10;/h4-7,12H,2-3,8-9H2,1H3;1H
InChIKeyOGCTXBHSXAENPS-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.01
Rot. Bonds2

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

(1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride (PubChem CID 16682261) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride
PubChem CID16682261
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C13H16ClNO2.ClH/c1-15-8-2-3-12(9-15)17-13(16)10-4-6-11(14)7-5-10;/h4-7,12H,2-3,8-9H2,1H3;1H
InChIKeyOGCTXBHSXAENPS-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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Related Compounds

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Benzoic acid 2-morpholin-4-yl-ethyl ester
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8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 3,5-dichlorobenzoate
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1-Morpholinopropan-2-yl 2-(4-chlorophenyl)acetate hydrochloride
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4-Piperidinol, 1-methyl-, benzoate, hydrochloride
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4-[4-(Benzyloxy)piperidino]butyl-4-chlorobenzoate
CID 10135721
4-[4-(Benzyloxy)piperidino]butyl-3-chlorobenzoate
CID 10222714
1-Azabicyclo[2.2.2]oct-3-yl 4-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride (CID 16682261) is (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride is CN1CCCC(OC(=O)c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride?
The InChIKey is OGCTXBHSXAENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2.ClH/c1-15-8-2-3-12(9-15)17-13(16)10-4-6-11(14)7-5-10;/h4-7,12H,2-3,8-9H2,1H3;1H.
What are the key properties of (1-methylpiperidin-3-yl) 4-chlorobenzoate;hydrochloride?
(1-methylpiperidin-3-yl) 4-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-3-yl) 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 16682261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).