3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid

C13H18BrNO2 — CID 102822866

IUPAC3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO2/c1-9(2)4-5-15(3)12-7-10(13(16)17)6-11(14)8-12/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyPTYXYSXKHYQMCZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.63
Rot. Bonds5

About 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid

3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid (PubChem CID 102822866) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
PubChem CID102822866
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
SMILESCC(C)CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H18BrNO2/c1-9(2)4-5-15(3)12-7-10(13(16)17)6-11(14)8-12/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyPTYXYSXKHYQMCZ-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811
3-[ethyl(methyl)amino]-5-hydroxybenzoic acid
CID 54216007
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid (CID 102822866) is 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid is CC(C)CCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid?
The InChIKey is PTYXYSXKHYQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)4-5-15(3)12-7-10(13(16)17)6-11(14)8-12/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid?
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 102822866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).