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

C15H20BrNO3 — CID 107227881

IUPAC3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(CCO)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-14-8-12(15(19)20)3-4-13(14)10-17-6-1-2-11(9-17)5-7-18/h3-4,8,11,18H,1-2,5-7,9-10H2,(H,19,20)
InChIKeyCJDCRUSZRLCPTP-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.74
Rot. Bonds5

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

3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 107227881) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID107227881
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(CCO)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c16-14-8-12(15(19)20)3-4-13(14)10-17-6-1-2-11(9-17)5-7-18/h3-4,8,11,18H,1-2,5-7,9-10H2,(H,19,20)
InChIKeyCJDCRUSZRLCPTP-UHFFFAOYSA-N
XLogP2.74
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-3-yl]ethanol
CID 62356314
3-bromo-4-(piperidin-1-ylmethyl)benzoyl chloride;dihydrochloride
CID 23073586
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767768
1-(4-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228840
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
CID 68982058

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid (CID 107227881) is 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC(CCO)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is CJDCRUSZRLCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-14-8-12(15(19)20)3-4-13(14)10-17-6-1-2-11(9-17)5-7-18/h3-4,8,11,18H,1-2,5-7,9-10H2,(H,19,20).
What are the key properties of 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid?
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).