2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid

C12H12ClN3O2 — CID 62945455

IUPAC2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18)
InChIKeyKOWOVXYCDOMJEX-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.35
Rot. Bonds5

About 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid

2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid (PubChem CID 62945455) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
PubChem CID62945455
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCCn2ccnc2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18)
InChIKeyKOWOVXYCDOMJEX-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 107281777
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
CID 62564347
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
5-(3-imidazol-1-ylpropylamino)pyridine-3-carboxylic acid
CID 82535210
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid
CID 167986655
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid (CID 62945455) is 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid is O=C(O)c1ccc(NCCn2ccnc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid?
The InChIKey is KOWOVXYCDOMJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-11-7-9(1-2-10(11)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6H2,(H,17,18).
What are the key properties of 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid?
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid is sourced from PubChem (CID 62945455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).