3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid

C15H21BrN2O2 — CID 102822928

IUPAC3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
SMILESCC(CNc1cc(Br)cc(C(=O)O)c1)CN1CCCC1
InChIInChI=1S/C15H21BrN2O2/c1-11(10-18-4-2-3-5-18)9-17-14-7-12(15(19)20)6-13(16)8-14/h6-8,11,17H,2-5,9-10H2,1H3,(H,19,20)
InChIKeyYOVZYFFFUMGNPE-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.29
Rot. Bonds6

About 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid

3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid (PubChem CID 102822928) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
PubChem CID102822928
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid
SMILESCC(CNc1cc(Br)cc(C(=O)O)c1)CN1CCCC1
InChIInChI=1S/C15H21BrN2O2/c1-11(10-18-4-2-3-5-18)9-17-14-7-12(15(19)20)6-13(16)8-14/h6-8,11,17H,2-5,9-10H2,1H3,(H,19,20)
InChIKeyYOVZYFFFUMGNPE-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)propanamide
CID 114328650
4-bromo-1-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114605258
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-chloro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 103826722
5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)thiophene-3-carboxamide
CID 61061664
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 62990067
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
5-bromo-N-(2-methyl-3-piperidin-1-ylpropyl)thiophene-3-carboxamide
CID 54907003
N,N-dimethyl-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyridine-2-carboxamide
CID 62992312
3,5-dihydroxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 103892120
2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 106700025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid (CID 102822928) is 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid is CC(CNc1cc(Br)cc(C(=O)O)c1)CN1CCCC1.
What is the InChIKey of 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid?
The InChIKey is YOVZYFFFUMGNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(10-18-4-2-3-5-18)9-17-14-7-12(15(19)20)6-13(16)8-14/h6-8,11,17H,2-5,9-10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid?
3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzoic acid is sourced from PubChem (CID 102822928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).