3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid

C13H18BrNO4 — CID 114163803

IUPAC3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
SMILESCOCC(O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-8-11(16)4-5-15-7-10-3-2-9(13(17)18)6-12(10)14/h2-3,6,11,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyMKPUBPSMFPQRBA-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.63
Rot. Bonds8

About 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid

3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid (PubChem CID 114163803) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
PubChem CID114163803
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
SMILESCOCC(O)CCNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-8-11(16)4-5-15-7-10-3-2-9(13(17)18)6-12(10)14/h2-3,6,11,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyMKPUBPSMFPQRBA-UHFFFAOYSA-N
XLogP1.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid
CID 114120011
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
CID 103876226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid (CID 114163803) is 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid is COCC(O)CCNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid?
The InChIKey is MKPUBPSMFPQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-19-8-11(16)4-5-15-7-10-3-2-9(13(17)18)6-12(10)14/h2-3,6,11,15-16H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid?
3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid has a molecular weight of 332.19 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114163803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).