2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol

C18H17BrClN3O2 — CID 4212879

IUPAC2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(Br)c1O
InChIInChI=1S/C18H17BrClN3O2/c1-23-15(12-3-5-13(20)6-4-12)10-22-18(23)21-9-11-7-14(19)17(24)16(8-11)25-2/h3-8,10,24H,9H2,1-2H3,(H,21,22)
InChIKeyXHJSJKLHHSVWGW-UHFFFAOYSA-N
MW422.71 g/mol
LogP4.83
Rot. Bonds5

About 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol

2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol (PubChem CID 4212879) has the molecular formula C18H17BrClN3O2 and a molecular weight of 422.71 g/mol. Its IUPAC name is 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol
PubChem CID4212879
Molecular FormulaC18H17BrClN3O2
Molecular Weight422.71 g/mol
Exact Mass421.02
IUPAC Name2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(Br)c1O
InChIInChI=1S/C18H17BrClN3O2/c1-23-15(12-3-5-13(20)6-4-12)10-22-18(23)21-9-11-7-14(19)17(24)16(8-11)25-2/h3-8,10,24H,9H2,1-2H3,(H,21,22)
InChIKeyXHJSJKLHHSVWGW-UHFFFAOYSA-N
XLogP4.83
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol (CID 4212879) is 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol is COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol?
The InChIKey is XHJSJKLHHSVWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O2/c1-23-15(12-3-5-13(20)6-4-12)10-22-18(23)21-9-11-7-14(19)17(24)16(8-11)25-2/h3-8,10,24H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol?
2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol has a molecular weight of 422.71 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 4212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).