2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid

C15H19N3O2 — CID 166253435

IUPAC2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NCc2nccn2C)cc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(15(19)20)9-12-3-5-13(6-4-12)17-10-14-16-7-8-18(14)2/h3-8,11,17H,9-10H2,1-2H3,(H,19,20)
InChIKeyJYAINFHOVSJEEP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.30
Rot. Bonds6

About 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid

2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid (PubChem CID 166253435) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
PubChem CID166253435
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
SMILESCC(Cc1ccc(NCc2nccn2C)cc1)C(=O)O
InChIInChI=1S/C15H19N3O2/c1-11(15(19)20)9-12-3-5-13(6-4-12)17-10-14-16-7-8-18(14)2/h3-8,11,17H,9-10H2,1-2H3,(H,19,20)
InChIKeyJYAINFHOVSJEEP-UHFFFAOYSA-N
XLogP2.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
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2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
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CID 82514047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid (CID 166253435) is 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid is CC(Cc1ccc(NCc2nccn2C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid?
The InChIKey is JYAINFHOVSJEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(15(19)20)9-12-3-5-13(6-4-12)17-10-14-16-7-8-18(14)2/h3-8,11,17H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid?
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 166253435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).