4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol

C19H20BrN3O2 — CID 4264769

IUPAC4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CNc2ncc(-c3cccc(Br)c3)n2C)ccc1O
InChIInChI=1S/C19H20BrN3O2/c1-3-25-18-9-13(7-8-17(18)24)11-21-19-22-12-16(23(19)2)14-5-4-6-15(20)10-14/h4-10,12,24H,3,11H2,1-2H3,(H,21,22)
InChIKeyDUYJVBKKJPIXBX-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.57
Rot. Bonds6

About 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol

4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol (PubChem CID 4264769) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol
PubChem CID4264769
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CNc2ncc(-c3cccc(Br)c3)n2C)ccc1O
InChIInChI=1S/C19H20BrN3O2/c1-3-25-18-9-13(7-8-17(18)24)11-21-19-22-12-16(23(19)2)14-5-4-6-15(20)10-14/h4-10,12,24H,3,11H2,1-2H3,(H,21,22)
InChIKeyDUYJVBKKJPIXBX-UHFFFAOYSA-N
XLogP4.57
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol (CID 4264769) is 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol is CCOc1cc(CNc2ncc(-c3cccc(Br)c3)n2C)ccc1O.
What is the InChIKey of 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol?
The InChIKey is DUYJVBKKJPIXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-3-25-18-9-13(7-8-17(18)24)11-21-19-22-12-16(23(19)2)14-5-4-6-15(20)10-14/h4-10,12,24H,3,11H2,1-2H3,(H,21,22).
What are the key properties of 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol?
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol has a molecular weight of 402.29 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol is sourced from PubChem (CID 4264769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).