4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C13H16FN3O — CID 113399717

IUPAC4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2nc[nH]c2C)cc1F
InChIInChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(6-11(13)14)15-7-12-9(2)16-8-17-12/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyIRJIGIPGEWWJNE-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.87
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 113399717) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID113399717
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2nc[nH]c2C)cc1F
InChIInChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(6-11(13)14)15-7-12-9(2)16-8-17-12/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyIRJIGIPGEWWJNE-UHFFFAOYSA-N
XLogP2.87
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-5-[(5-methyl-1H-imidazol-4-yl)methylamino]phenyl]methanol
CID 62742857
3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335896
2-fluoro-1-N-methyl-4-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1-N-propan-2-ylbenzene-1,4-diamine
CID 62749218
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
2-fluoro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62748327
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
4-ethoxy-3-fluoro-N-[(3-methylphenyl)methyl]aniline
CID 115587227
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 113399717) is 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is CCOc1ccc(NCc2nc[nH]c2C)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is IRJIGIPGEWWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-18-13-5-4-10(6-11(13)14)15-7-12-9(2)16-8-17-12/h4-6,8,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 113399717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).