3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

C13H17BrN2O2 — CID 82801317

IUPAC3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQTUNKUKIICLORI-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.29
Rot. Bonds3

About 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid

3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (PubChem CID 82801317) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
PubChem CID82801317
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
SMILESCN(C)C1CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQTUNKUKIICLORI-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

Analyze 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
3-bromo-4-[3-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799919
3-bromo-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 82787750
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
3-bromo-4-(3-propan-2-ylazetidin-1-yl)benzoic acid
CID 79694889
3-bromo-5-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 102822945
3-bromo-4-[4-(dimethylamino)piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 82799389
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
4-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 63358501

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid (CID 82801317) is 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is CN(C)C1CCN(c2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
The InChIKey is QTUNKUKIICLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15(2)10-5-6-16(8-10)12-4-3-9(13(17)18)7-11(12)14/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid?
3-bromo-4-[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-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 82801317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).