2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride

C13H16Cl3NO3 — CID 67768016

IUPAC2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1c(Cl)ccc(OCCN2CCCC2)c1Cl
InChIInChI=1S/C13H15Cl2NO3.ClH/c14-9-3-4-10(12(15)11(9)13(17)18)19-8-7-16-5-1-2-6-16;/h3-4H,1-2,5-8H2,(H,17,18);1H
InChIKeyMLUXXUWAXNKZTL-UHFFFAOYSA-N
MW340.63 g/mol
LogP3.59
Rot. Bonds5

About 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride

2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride (PubChem CID 67768016) has the molecular formula C13H16Cl3NO3 and a molecular weight of 340.63 g/mol. Its IUPAC name is 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
PubChem CID67768016
Molecular FormulaC13H16Cl3NO3
Molecular Weight340.63 g/mol
Exact Mass339.02
IUPAC Name2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1c(Cl)ccc(OCCN2CCCC2)c1Cl
InChIInChI=1S/C13H15Cl2NO3.ClH/c14-9-3-4-10(12(15)11(9)13(17)18)19-8-7-16-5-1-2-6-16;/h3-4H,1-2,5-8H2,(H,17,18);1H
InChIKeyMLUXXUWAXNKZTL-UHFFFAOYSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 54055500
cesium;2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoic acid;hydride
CID 173253218
methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate;hydrochloride
CID 70084406
2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 83214753
4,5-dichloro-3,6-bis(2-pyrrolidin-1-ylethoxy)acridine
CID 20553485
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 67768456
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride?
The IUPAC name of 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride (CID 67768016) is 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride.
What is the SMILES notation for 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride?
The canonical SMILES for 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride is Cl.O=C(O)c1c(Cl)ccc(OCCN2CCCC2)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride?
The InChIKey is MLUXXUWAXNKZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3.ClH/c14-9-3-4-10(12(15)11(9)13(17)18)19-8-7-16-5-1-2-6-16;/h3-4H,1-2,5-8H2,(H,17,18);1H.
What are the key properties of 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride?
2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride has a molecular weight of 340.63 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride is sourced from PubChem (CID 67768016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).