2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid

C15H19N3O2 — CID 104548761

IUPAC2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)Cc1nccn1C
InChIInChI=1S/C15H19N3O2/c1-17(11-14-16-8-10-18(14)2)9-7-12-5-3-4-6-13(12)15(19)20/h3-6,8,10H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyKMLYABDJYVLOQU-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid (PubChem CID 104548761) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
PubChem CID104548761
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)Cc1nccn1C
InChIInChI=1S/C15H19N3O2/c1-17(11-14-16-8-10-18(14)2)9-7-12-5-3-4-6-13(12)15(19)20/h3-6,8,10H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyKMLYABDJYVLOQU-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
CID 104601433
2-[2-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]ethyl]benzoic acid
CID 104547169
2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
CID 104548858
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-amino-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-phenylpropanoic acid
CID 63024592
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid (CID 104548761) is 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)Cc1nccn1C.
What is the InChIKey of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid?
The InChIKey is KMLYABDJYVLOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17(11-14-16-8-10-18(14)2)9-7-12-5-3-4-6-13(12)15(19)20/h3-6,8,10H,7,9,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid?
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 104548761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).