3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

C14H18BrNO3 — CID 102767097

IUPAC3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c15-13-7-10(14(18)19)4-5-11(13)8-16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,8-9H2,(H,18,19)
InChIKeyVFQWIWHGBWSHNU-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds4

About 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 102767097) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID102767097
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2CO)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c15-13-7-10(14(18)19)4-5-11(13)8-16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,8-9H2,(H,18,19)
InChIKeyVFQWIWHGBWSHNU-UHFFFAOYSA-N
XLogP2.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 103881875
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
4-bromo-3-[(2-methylpiperidin-1-yl)methyl]benzoic acid
CID 165458505
3-methyl-4-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 114485591
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 102767097) is 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCCC2CO)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VFQWIWHGBWSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-13-7-10(14(18)19)4-5-11(13)8-16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,8-9H2,(H,18,19).
What are the key properties of 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102767097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).