4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol

C19H18BrN3O4 — CID 3391166

IUPAC4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc(Br)c1O
InChIInChI=1S/C19H18BrN3O4/c1-23-14(12-3-4-15-16(7-12)27-10-26-15)9-22-19(23)21-8-11-5-13(20)18(24)17(6-11)25-2/h3-7,9,24H,8,10H2,1-2H3,(H,21,22)
InChIKeyCLQNERHODUUYGP-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.90
Rot. Bonds5

About 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol

4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol (PubChem CID 3391166) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol
PubChem CID3391166
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol
SMILESCOc1cc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc(Br)c1O
InChIInChI=1S/C19H18BrN3O4/c1-23-14(12-3-4-15-16(7-12)27-10-26-15)9-22-19(23)21-8-11-5-13(20)18(24)17(6-11)25-2/h3-7,9,24H,8,10H2,1-2H3,(H,21,22)
InChIKeyCLQNERHODUUYGP-UHFFFAOYSA-N
XLogP3.90
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol with MolForge

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Related Compounds

4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid
CID 163327051
2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol
CID 4212879
5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 1096522
2,6-dimethoxy-4-[[[1-methyl-5-(4-methylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3635678
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 646935
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 1096543
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
3-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126473754
1-methyl-5-(4-phenylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-amine
CID 4268293
4-[[[5-(3-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3566909

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol?
The IUPAC name of 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol (CID 3391166) is 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol is COc1cc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc(Br)c1O.
What is the InChIKey of 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol?
The InChIKey is CLQNERHODUUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-23-14(12-3-4-15-16(7-12)27-10-26-15)9-22-19(23)21-8-11-5-13(20)18(24)17(6-11)25-2/h3-7,9,24H,8,10H2,1-2H3,(H,21,22).
What are the key properties of 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol?
4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol has a molecular weight of 432.27 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol is sourced from PubChem (CID 3391166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).