3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid

C12H16BrNO3 — CID 103253872

IUPAC3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(CO)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)5-14-6-10-3-2-9(12(16)17)4-11(10)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyGERQSBKVDIRCAP-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.87
Rot. Bonds6

About 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid

3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid (PubChem CID 103253872) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
PubChem CID103253872
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
SMILESCC(CO)CNCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)5-14-6-10-3-2-9(12(16)17)4-11(10)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyGERQSBKVDIRCAP-UHFFFAOYSA-N
XLogP1.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(2-methylsulfanylpropylamino)methyl]benzoic acid
CID 103265448
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
3-bromo-4-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263368
3-bromo-4-[(2-methylprop-2-enylamino)methyl]benzoic acid
CID 103268187
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
3-bromo-4-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103263574
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid (CID 103253872) is 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid is CC(CO)CNCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid?
The InChIKey is GERQSBKVDIRCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(7-15)5-14-6-10-3-2-9(12(16)17)4-11(10)13/h2-4,8,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid?
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103253872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).