2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol

C17H15FN4O — CID 168631348

IUPAC2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol
SMILESCc1cn(N=Cc2cc(-c3ccc(F)cc3)ccc2O)c(N)n1
InChIInChI=1S/C17H15FN4O/c1-11-10-22(17(19)21-11)20-9-14-8-13(4-7-16(14)23)12-2-5-15(18)6-3-12/h2-10,23H,1H3,(H2,19,21)
InChIKeyBPQQUNGYYBWALV-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.17
Rot. Bonds3

About 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol

2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol (PubChem CID 168631348) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol.

Molecular Properties

Compound Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol
PubChem CID168631348
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol
SMILESCc1cn(N=Cc2cc(-c3ccc(F)cc3)ccc2O)c(N)n1
InChIInChI=1S/C17H15FN4O/c1-11-10-22(17(19)21-11)20-9-14-8-13(4-7-16(14)23)12-2-5-15(18)6-3-12/h2-10,23H,1H3,(H2,19,21)
InChIKeyBPQQUNGYYBWALV-UHFFFAOYSA-N
XLogP3.17
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628497
1-[(5-bromo-2-fluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168600756
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dichlorophenol
CID 168630803
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dibromophenol
CID 168630885
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-bromo-3-fluorophenol
CID 168631311
1-[(3-bromo-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630140
1-[[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631390
1-[(5-fluoro-2-morpholin-4-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630786
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-3-bromo-4-chlorophenol
CID 168631325
1-[(3-chloro-2,4-difluorophenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628790
4-methyl-1-[(2-phenylphenyl)methylideneamino]imidazol-2-amine
CID 168628686
1-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629406

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol?
The IUPAC name of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol (CID 168631348) is 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol.
What is the SMILES notation for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol?
The canonical SMILES for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol is Cc1cn(N=Cc2cc(-c3ccc(F)cc3)ccc2O)c(N)n1.
What is the InChIKey of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol?
The InChIKey is BPQQUNGYYBWALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-11-10-22(17(19)21-11)20-9-14-8-13(4-7-16(14)23)12-2-5-15(18)6-3-12/h2-10,23H,1H3,(H2,19,21).
What are the key properties of 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol?
2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol has a molecular weight of 310.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-4-(4-fluorophenyl)phenol is sourced from PubChem (CID 168631348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).