2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid

C14H18BrNO3 — CID 66926860

IUPAC2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C14H18BrNO3/c15-12-2-1-11(7-10-3-5-16-6-4-10)8-13(12)19-9-14(17)18/h1-2,8,10,16H,3-7,9H2,(H,17,18)
InChIKeyQGWRVAFFLPORGP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.45
Rot. Bonds5

About 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid

2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid (PubChem CID 66926860) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
PubChem CID66926860
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C14H18BrNO3/c15-12-2-1-11(7-10-3-5-16-6-4-10)8-13(12)19-9-14(17)18/h1-2,8,10,16H,3-7,9H2,(H,17,18)
InChIKeyQGWRVAFFLPORGP-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Bromo-4-methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723185
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]ethanol
CID 58270902
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine
CID 59318289
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine hydrochloride
CID 67000209
2-(2-Methyl-5-piperidin-3-ylphenoxy)acetic acid
CID 18448469
4-[(4-Bromo-3-propoxyphenyl)methyl]piperidine
CID 58270913
4-[[3-Bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine
CID 59318291
Tert-butyl 4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 59318309
Ethyl 2-[4-[4-(4-bromophenyl)piperidin-1-ium-4-yl]phenoxy]acetate
CID 59331920
{4-[4-(4-Bromo-phenyl)-piperidin-4-yl]-phenoxy}-acetic acid ethyl ester
CID 59331921
Ethyl 2-(3-piperidin-4-ylphenoxy)acetate
CID 59862445
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
CID 66926859

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid (CID 66926860) is 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid is O=C(O)COc1cc(CC2CCNCC2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid?
The InChIKey is QGWRVAFFLPORGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-12-2-1-11(7-10-3-5-16-6-4-10)8-13(12)19-9-14(17)18/h1-2,8,10,16H,3-7,9H2,(H,17,18).
What are the key properties of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid?
2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid has a molecular weight of 328.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid is sourced from PubChem (CID 66926860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).