3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid

C15H15BrN2O2 — CID 82800570

IUPAC3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
SMILESCN(CCc1ccccn1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H15BrN2O2/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(15(19)20)10-13(14)16/h2-6,8,10H,7,9H2,1H3,(H,19,20)
InChIKeyPMKRZDPSNZNSHH-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.22
Rot. Bonds5

About 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid

3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid (PubChem CID 82800570) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
PubChem CID82800570
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
SMILESCN(CCc1ccccn1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H15BrN2O2/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(15(19)20)10-13(14)16/h2-6,8,10H,7,9H2,1H3,(H,19,20)
InChIKeyPMKRZDPSNZNSHH-UHFFFAOYSA-N
XLogP3.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
3-bromo-4-fluoro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 103707127
3-bromo-4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 103841475
2-fluoro-6-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 79522521
[3-methyl-4-[methyl(2-pyridin-2-ylethyl)amino]phenyl]methanol
CID 62121542
4-(bromomethyl)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 107079644
2-(aminomethyl)-4-bromo-N-methyl-N-(2-pyridin-2-ylethyl)aniline
CID 114889441
6-bromo-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 66463680
4-bromo-5-fluoro-1-N-methyl-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110096
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid (CID 82800570) is 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid is CN(CCc1ccccn1)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid?
The InChIKey is PMKRZDPSNZNSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-18(9-7-12-4-2-3-8-17-12)14-6-5-11(15(19)20)10-13(14)16/h2-6,8,10H,7,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid?
3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid has a molecular weight of 335.20 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid is sourced from PubChem (CID 82800570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).