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

C14H19BrClNO3 — CID 66926859

IUPAC2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C14H18BrNO3.ClH/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);1H
InChIKeyXCOBZNFXTVWSKH-UHFFFAOYSA-N
MW364.67 g/mol
LogP2.88
Rot. Bonds5

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

2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride (PubChem CID 66926859) has the molecular formula C14H19BrClNO3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
PubChem CID66926859
Molecular FormulaC14H19BrClNO3
Molecular Weight364.67 g/mol
Exact Mass363.02
IUPAC Name2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cc(CC2CCNCC2)ccc1Br
InChIInChI=1S/C14H18BrNO3.ClH/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);1H
InChIKeyXCOBZNFXTVWSKH-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]ethanol
CID 58270902
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine
CID 59318289
2-[2-Bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid
CID 66926860
4-[4-Bromo-3-(2-methoxyethoxy)benzyl]piperidine hydrochloride
CID 67000209
4-[(4-Bromo-3-propoxyphenyl)methyl]piperidine
CID 58270913
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
4-[[4-Bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylic acid
CID 66999624
4-[[3-Bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine;hydrochloride
CID 67000354
4-[[4-Bromo-3-[2-(methoxymethoxy)ethoxy]phenyl]methyl]piperidine
CID 67687828
1-[4-[[4-Bromo-3-(2-hydroxyethoxy)phenyl]methyl]piperidin-1-yl]ethanone
CID 67687834

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride (CID 66926859) is 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1cc(CC2CCNCC2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride?
The InChIKey is XCOBZNFXTVWSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3.ClH/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);1H.
What are the key properties of 2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride?
2-[2-bromo-5-(piperidin-4-ylmethyl)phenoxy]acetic acid;hydrochloride has a molecular weight of 364.67 g/mol, XLogP of 2.88, 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;hydrochloride is sourced from PubChem (CID 66926859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).