5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid

C15H20BrNO3 — CID 115962106

IUPAC5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCCN1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11-9-12(16)10-13(15(18)19)14(11)20-8-7-17-5-3-2-4-6-17/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyNOPPRSCUZLCDJP-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.32
Rot. Bonds5

About 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid

5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid (PubChem CID 115962106) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
PubChem CID115962106
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
SMILESCc1cc(Br)cc(C(=O)O)c1OCCN1CCCCC1
InChIInChI=1S/C15H20BrNO3/c1-11-9-12(16)10-13(15(18)19)14(11)20-8-7-17-5-3-2-4-6-17/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyNOPPRSCUZLCDJP-UHFFFAOYSA-N
XLogP3.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 20991669
5-bromo-3-methyl-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 115961943
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
N-[[5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 115961189
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid?
The IUPAC name of 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid (CID 115962106) is 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid is Cc1cc(Br)cc(C(=O)O)c1OCCN1CCCCC1.
What is the InChIKey of 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid?
The InChIKey is NOPPRSCUZLCDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-9-12(16)10-13(15(18)19)14(11)20-8-7-17-5-3-2-4-6-17/h9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid?
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 115962106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).