2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

C13H17BrN2O3 — CID 114278376

IUPAC2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1cc(Br)c(N2CCC(CCO)C2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c14-10-6-11(15)9(13(18)19)5-12(10)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19)
InChIKeyOIRPRSDEDYQAFL-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.94
Rot. Bonds4

About 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid

2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 114278376) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID114278376
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
SMILESNc1cc(Br)c(N2CCC(CCO)C2)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c14-10-6-11(15)9(13(18)19)5-12(10)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19)
InChIKeyOIRPRSDEDYQAFL-UHFFFAOYSA-N
XLogP1.94
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-amino-2-bromophenyl)pyrrolidin-3-yl]ethanol
CID 114796896
2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 114195412
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
1-[5-bromo-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 114798037
2-[1-(3-amino-5-bromo-4-pyridinyl)pyrrolidin-3-yl]ethanol
CID 103518567
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
2-amino-4-fluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 112627711
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254
2-[1-(4-amino-2-iodophenyl)pyrrolidin-3-yl]ethanol
CID 114796849
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid (CID 114278376) is 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is Nc1cc(Br)c(N2CCC(CCO)C2)cc1C(=O)O.
What is the InChIKey of 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is OIRPRSDEDYQAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-6-11(15)9(13(18)19)5-12(10)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2,(H,18,19).
What are the key properties of 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid?
2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 114278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).