4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol

C18H20FN3O2 — CID 142525142

IUPAC4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1(C)CNC1
InChIInChI=1S/C18H20FN3O2/c1-18(8-22-9-18)10-24-17-6-12(5-15(21)13(17)7-20)11-2-3-16(23)14(19)4-11/h2-7,20,22-23H,8-10,21H2,1H3/b20-7+
InChIKeyBVTSAVGSQASMAX-IFRROFPPSA-N
MW329.38 g/mol
LogP2.77
Rot. Bonds5

About 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol

4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol (PubChem CID 142525142) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol
PubChem CID142525142
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1(C)CNC1
InChIInChI=1S/C18H20FN3O2/c1-18(8-22-9-18)10-24-17-6-12(5-15(21)13(17)7-20)11-2-3-16(23)14(19)4-11/h2-7,20,22-23H,8-10,21H2,1H3/b20-7+
InChIKeyBVTSAVGSQASMAX-IFRROFPPSA-N
XLogP2.77
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol?
The IUPAC name of 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol (CID 142525142) is 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol?
The canonical SMILES for 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol is [H]/N=C/c1c(N)cc(-c2ccc(O)c(F)c2)cc1OCC1(C)CNC1.
What is the InChIKey of 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol?
The InChIKey is BVTSAVGSQASMAX-IFRROFPPSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-18(8-22-9-18)10-24-17-6-12(5-15(21)13(17)7-20)11-2-3-16(23)14(19)4-11/h2-7,20,22-23H,8-10,21H2,1H3/b20-7+.
What are the key properties of 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol?
4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol has a molecular weight of 329.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-methanimidoyl-5-[(3-methylazetidin-3-yl)methoxy]phenyl]-2-fluorophenol is sourced from PubChem (CID 142525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).