4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid

C12H12ClN3O2 — CID 82539404

IUPAC4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
SMILESCn1ccnc1CNc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-16-5-4-14-11(16)7-15-10-6-8(12(17)18)2-3-9(10)13/h2-6,15H,7H2,1H3,(H,17,18)
InChIKeyUGNYDTMFYOVOKW-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.38
Rot. Bonds4

About 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid

4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid (PubChem CID 82539404) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
PubChem CID82539404
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
SMILESCn1ccnc1CNc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-16-5-4-14-11(16)7-15-10-6-8(12(17)18)2-3-9(10)13/h2-6,15H,7H2,1H3,(H,17,18)
InChIKeyUGNYDTMFYOVOKW-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1-methylimidazol-2-yl)methyl]-5-methylsulfonylaniline
CID 55064722
2-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087854
4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
6-[(1-methylimidazol-2-yl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 63874522
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
1-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]ethenol
CID 143391179
1-(4-chloro-3-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784448

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid (CID 82539404) is 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid is Cn1ccnc1CNc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid?
The InChIKey is UGNYDTMFYOVOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-5-4-14-11(16)7-15-10-6-8(12(17)18)2-3-9(10)13/h2-6,15H,7H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid?
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 82539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).