3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

C13H17BrN2O2 — CID 102822945

IUPAC3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)11-3-4-16(8-11)12-6-9(13(17)18)5-10(14)7-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyOPLVWMQBFLHRRL-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.29
Rot. Bonds3

About 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 102822945) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID102822945
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2cc(Br)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)11-3-4-16(8-11)12-6-9(13(17)18)5-10(14)7-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyOPLVWMQBFLHRRL-UHFFFAOYSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 102822950
3-bromo-5-(3-methoxypiperidin-1-yl)benzoic acid
CID 102970726
3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 82801317
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
3-bromo-5-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 102823449
3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
CID 102822848
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (CID 102822945) is 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is CN(C)C1CCN(c2cc(Br)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is OPLVWMQBFLHRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15(2)11-3-4-16(8-11)12-6-9(13(17)18)5-10(14)7-12/h5-7,11H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid has a molecular weight of 313.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 102822945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).