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

C12H16BrNO2 — CID 102822651

IUPAC3-bromo-5-[butyl(methyl)amino]benzoic acid
SMILESCCCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO2/c1-3-4-5-14(2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHIXPMCJWULRVAM-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.38
Rot. Bonds5

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

3-bromo-5-[butyl(methyl)amino]benzoic acid (PubChem CID 102822651) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-5-[butyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[butyl(methyl)amino]benzoic acid
PubChem CID102822651
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-5-[butyl(methyl)amino]benzoic acid
SMILESCCCCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO2/c1-3-4-5-14(2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyHIXPMCJWULRVAM-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
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-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811
2-[butyl(methyl)amino]pyrimidine-5-carboxylic acid
CID 82283844
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
3-[ethyl(methyl)amino]-5-hydroxybenzoic acid
CID 54216007
5-[butyl(methyl)amino]-N,N-diethylpyridine-3-carboxamide
CID 109238765

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[butyl(methyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[butyl(methyl)amino]benzoic acid (CID 102822651) is 3-bromo-5-[butyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[butyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[butyl(methyl)amino]benzoic acid is CCCCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[butyl(methyl)amino]benzoic acid?
The InChIKey is HIXPMCJWULRVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-4-5-14(2)11-7-9(12(15)16)6-10(13)8-11/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-5-[butyl(methyl)amino]benzoic acid?
3-bromo-5-[butyl(methyl)amino]benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[butyl(methyl)amino]benzoic acid is sourced from PubChem (CID 102822651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).