2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid

C16H21N3O2 — CID 166274115

IUPAC2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2cn(C(C)C)cn2)ccc1C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(2)19-9-14(18-10-19)8-17-7-13-4-5-15(16(20)21)12(3)6-13/h4-6,9-11,17H,7-8H2,1-3H3,(H,20,21)
InChIKeyBOVWYKXGNSMEGU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds6

About 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid

2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 166274115) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID166274115
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2cn(C(C)C)cn2)ccc1C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(2)19-9-14(18-10-19)8-17-7-13-4-5-15(16(20)21)12(3)6-13/h4-6,9-11,17H,7-8H2,1-3H3,(H,20,21)
InChIKeyBOVWYKXGNSMEGU-UHFFFAOYSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid (CID 166274115) is 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid is Cc1cc(CNCc2cn(C(C)C)cn2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is BOVWYKXGNSMEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19-9-14(18-10-19)8-17-7-13-4-5-15(16(20)21)12(3)6-13/h4-6,9-11,17H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid?
2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 166274115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).