3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid

C15H14BrNO3 — CID 103268484

IUPAC3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(O)cc2)c(Br)c1
InChIInChI=1S/C15H14BrNO3/c16-14-7-11(15(19)20)3-4-12(14)9-17-8-10-1-5-13(18)6-2-10/h1-7,17-18H,8-9H2,(H,19,20)
InChIKeyGLKGDFCOCREJIR-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.14
Rot. Bonds5

About 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid

3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 103268484) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
PubChem CID103268484
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccc(O)cc2)c(Br)c1
InChIInChI=1S/C15H14BrNO3/c16-14-7-11(15(19)20)3-4-12(14)9-17-8-10-1-5-13(18)6-2-10/h1-7,17-18H,8-9H2,(H,19,20)
InChIKeyGLKGDFCOCREJIR-UHFFFAOYSA-N
XLogP3.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
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3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
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3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
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3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
CID 103247826
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
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3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid (CID 103268484) is 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccc(O)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is GLKGDFCOCREJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-14-7-11(15(19)20)3-4-12(14)9-17-8-10-1-5-13(18)6-2-10/h1-7,17-18H,8-9H2,(H,19,20).
What are the key properties of 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid?
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 103268484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).