4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol

C13H17FN4O — CID 64795010

IUPAC4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol
SMILESCN(C)c1ncc(CNc2ccc(O)c(F)c2)n1C
InChIInChI=1S/C13H17FN4O/c1-17(2)13-16-8-10(18(13)3)7-15-9-4-5-12(19)11(14)6-9/h4-6,8,15,19H,7H2,1-3H3
InChIKeySGJQUMRPYMWFII-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.94
Rot. Bonds4

About 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol

4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol (PubChem CID 64795010) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol
PubChem CID64795010
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol
SMILESCN(C)c1ncc(CNc2ccc(O)c(F)c2)n1C
InChIInChI=1S/C13H17FN4O/c1-17(2)13-16-8-10(18(13)3)7-15-9-4-5-12(19)11(14)6-9/h4-6,8,15,19H,7H2,1-3H3
InChIKeySGJQUMRPYMWFII-UHFFFAOYSA-N
XLogP1.94
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol?
The IUPAC name of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol (CID 64795010) is 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol?
The canonical SMILES for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol is CN(C)c1ncc(CNc2ccc(O)c(F)c2)n1C.
What is the InChIKey of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol?
The InChIKey is SGJQUMRPYMWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-17(2)13-16-8-10(18(13)3)7-15-9-4-5-12(19)11(14)6-9/h4-6,8,15,19H,7H2,1-3H3.
What are the key properties of 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol?
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol has a molecular weight of 264.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-2-fluorophenol is sourced from PubChem (CID 64795010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).