2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine

C13H16FN3O — CID 107974205

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cn(C)cn2)cc1F
InChIInChI=1S/C13H16FN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3
InChIKeyVLWUWJGHSKZSCN-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.81
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine

2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine (PubChem CID 107974205) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
PubChem CID107974205
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
SMILESCOc1ccc(CC(N)c2cn(C)cn2)cc1F
InChIInChI=1S/C13H16FN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3
InChIKeyVLWUWJGHSKZSCN-UHFFFAOYSA-N
XLogP1.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine
CID 114022865
2-(3-fluoro-4-methoxyphenyl)-1-pyrimidin-4-ylethanamine
CID 63988949
2-(3-fluoro-4-methoxyphenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 115829866
1-(3-fluoro-4-methoxyphenyl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 114022962
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721184
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyl-3-pyridinyl)ethanamine
CID 105122098
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
2-(3-fluoro-4-methoxyphenyl)-1-pyridazin-4-ylethanamine
CID 105122196
2-(3-fluoro-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115829883
2-(3-fluoro-4-methoxyphenyl)-1-(5-methylfuran-2-yl)ethanamine
CID 115829621
2-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)ethanamine
CID 62602782
3-(3-fluoro-4-methoxyphenyl)-1,1-dimethoxypropan-2-amine
CID 79493441

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine (CID 107974205) is 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine is COc1ccc(CC(N)c2cn(C)cn2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
The InChIKey is VLWUWJGHSKZSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-17-7-12(16-8-17)11(15)6-9-3-4-13(18-2)10(14)5-9/h3-5,7-8,11H,6,15H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine?
2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine has a molecular weight of 249.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-(1-methylimidazol-4-yl)ethanamine is sourced from PubChem (CID 107974205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).