3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid

C13H14BrN3O2 — CID 102822523

IUPAC3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
SMILESCn1ccnc1CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H14BrN3O2/c1-17-5-4-16-12(17)2-3-15-11-7-9(13(18)19)6-10(14)8-11/h4-8,15H,2-3H2,1H3,(H,18,19)
InChIKeyDDAXRJKWFYWDBK-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.54
Rot. Bonds5

About 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid

3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid (PubChem CID 102822523) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
PubChem CID102822523
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
SMILESCn1ccnc1CCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H14BrN3O2/c1-17-5-4-16-12(17)2-3-15-11-7-9(13(18)19)6-10(14)8-11/h4-8,15H,2-3H2,1H3,(H,18,19)
InChIKeyDDAXRJKWFYWDBK-UHFFFAOYSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901
4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527453
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
5-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyridine-4-carboxylic acid
CID 114919507
4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527491
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
5-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]pyridin-2-amine
CID 61210542
3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pentan-3-amine
CID 106328740
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrimidine-5-carboxylic acid
CID 83182047
3-[2-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 62232290
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid (CID 102822523) is 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid is Cn1ccnc1CCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid?
The InChIKey is DDAXRJKWFYWDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-17-5-4-16-12(17)2-3-15-11-7-9(13(18)19)6-10(14)8-11/h4-8,15H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid?
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid has a molecular weight of 324.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 102822523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).