1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol

C25H32FN3O2 — CID 138961354

About 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol

1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol (PubChem CID 138961354) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
• PubChem CID: 138961354
• Molecular Formula: C25H32FN3O2
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.25
• IUPAC Name: 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
• SMILES: Cc1ccc(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H32FN3O2/c1-17-9-10-22(21(13-17)25(2,3)4)31-16-20(30)15-28-23(24-27-11-12-29(24)5)18-7-6-8-19(26)14-18/h6-14,20,23,28,30H,15-16H2,1-5H3
• InChIKey: SQCWYGKTRAIVBS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 59.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol?

The IUPAC name of 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol (CID 138961354) is 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol.

What is the SMILES notation for 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol?

The canonical SMILES for 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol is Cc1ccc(OCC(O)CNC(c2cccc(F)c2)c2nccn2C)c(C(C)(C)C)c1.

What is the InChIKey of 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol?

The InChIKey is SQCWYGKTRAIVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-17-9-10-22(21(13-17)25(2,3)4)31-16-20(30)15-28-23(24-27-11-12-29(24)5)18-7-6-8-19(26)14-18/h6-14,20,23,28,30H,15-16H2,1-5H3.

What are the key properties of 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol?

1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol has a molecular weight of 425.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-4-methylphenoxy)-3-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 138961354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).