3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid

C13H18BrNO4 — CID 114152128

IUPAC3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CCO)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-8-11(4-5-16)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)
InChIKeyFJMNKGINBOMMAV-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.63
Rot. Bonds8

About 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid

3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid (PubChem CID 114152128) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
PubChem CID114152128
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CCO)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-8-11(4-5-16)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)
InChIKeyFJMNKGINBOMMAV-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

Analyze 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
CID 114163803
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid (CID 114152128) is 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid is COCC(CCO)NCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is FJMNKGINBOMMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-19-8-11(4-5-16)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-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid?
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)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-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 114152128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).