3-piperidin-4-ylbenzoic acid;hydrochloride

C12H16ClNO2 — CID 67551851

IUPAC3-piperidin-4-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9;/h1-3,8-9,13H,4-7H2,(H,14,15);1H
InChIKeyWISJNYKHUINTKI-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.27
Rot. Bonds2

About 3-piperidin-4-ylbenzoic acid;hydrochloride

3-piperidin-4-ylbenzoic acid;hydrochloride (PubChem CID 67551851) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-piperidin-4-ylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-piperidin-4-ylbenzoic acid;hydrochloride
PubChem CID67551851
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-piperidin-4-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C12H15NO2.ClH/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9;/h1-3,8-9,13H,4-7H2,(H,14,15);1H
InChIKeyWISJNYKHUINTKI-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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LY382884
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3-(2-Acetamido-2-boronoethyl)benzoic acid
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1,2,3,4-Tetrahydro-Isoquinoline-7-Carboxylic Acid
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4-(Piperidin-4-yl)benzoic acid
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4-(Piperidin-4-YL)benzoic acid hydrochloride
CID 19381764
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
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Tolperisone metabolite M3
CID 71752612
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CID 131955102

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-ylbenzoic acid;hydrochloride?
The IUPAC name of 3-piperidin-4-ylbenzoic acid;hydrochloride (CID 67551851) is 3-piperidin-4-ylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-piperidin-4-ylbenzoic acid;hydrochloride?
The canonical SMILES for 3-piperidin-4-ylbenzoic acid;hydrochloride is Cl.O=C(O)c1cccc(C2CCNCC2)c1.
What is the InChIKey of 3-piperidin-4-ylbenzoic acid;hydrochloride?
The InChIKey is WISJNYKHUINTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9;/h1-3,8-9,13H,4-7H2,(H,14,15);1H.
What are the key properties of 3-piperidin-4-ylbenzoic acid;hydrochloride?
3-piperidin-4-ylbenzoic acid;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 67551851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).