2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid

C15H19N3O2 — CID 104548858

IUPAC2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CCn1ccnc1
InChIInChI=1S/C15H19N3O2/c1-17(10-11-18-9-7-16-12-18)8-6-13-4-2-3-5-14(13)15(19)20/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,20)
InChIKeyOIYKXKPIVOYQMC-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.76
Rot. Bonds7

About 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid

2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid (PubChem CID 104548858) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
PubChem CID104548858
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CCn1ccnc1
InChIInChI=1S/C15H19N3O2/c1-17(10-11-18-9-7-16-12-18)8-6-13-4-2-3-5-14(13)15(19)20/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,20)
InChIKeyOIYKXKPIVOYQMC-UHFFFAOYSA-N
XLogP1.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
CID 104547169
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
benzoic acid;1-propylimidazole
CID 173073057
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid
CID 104548748
2-(dimethylamino)-N-(3-imidazol-1-ylpropyl)benzamide
CID 110463562
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid (CID 104548858) is 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)CCn1ccnc1.
What is the InChIKey of 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid?
The InChIKey is OIYKXKPIVOYQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17(10-11-18-9-7-16-12-18)8-6-13-4-2-3-5-14(13)15(19)20/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid?
2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).