[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone

C13H14FN3O — CID 107501248

IUPAC[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)c2cn(CCN)cn2)c1
InChIInChI=1S/C13H14FN3O/c1-9-4-10(6-11(14)5-9)13(18)12-7-17(3-2-15)8-16-12/h4-8H,2-3,15H2,1H3
InChIKeyNGTQUXJGOIJXIR-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.52
Rot. Bonds4

About [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone

[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 107501248) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID107501248
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)c2cn(CCN)cn2)c1
InChIInChI=1S/C13H14FN3O/c1-9-4-10(6-11(14)5-9)13(18)12-7-17(3-2-15)8-16-12/h4-8H,2-3,15H2,1H3
InChIKeyNGTQUXJGOIJXIR-UHFFFAOYSA-N
XLogP1.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-aminoethyl)imidazol-4-yl]-(2,6-difluorophenyl)methanone
CID 107501399
[1-(2-aminoethyl)imidazol-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 107501449
[1-(2-aminoethyl)imidazol-4-yl]-(3-methylthiophen-2-yl)methanone
CID 107501641
1-(2-aminoethyl)-N-(3-bromo-5-methylphenyl)imidazole-4-carboxamide
CID 107583520
1-(2-aminoethyl)-N-(3-chloro-5-fluorophenyl)imidazole-4-carboxamide
CID 107499984
1-(2-aminoethyl)-N-[2-(3,5-difluorophenyl)ethyl]imidazole-4-carboxamide
CID 107498288
[1-(2-aminoethyl)imidazol-4-yl]-(2,5-dichlorophenyl)methanone
CID 107501668
1-(2-aminoethyl)-N-(4-fluoro-3-methylphenyl)imidazole-4-carboxamide
CID 107498340
1-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)imidazole-4-carboxamide
CID 107495701
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 107501548
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 107501634
[1-(2-aminoethyl)imidazol-4-yl]-(2-ethylpyrazol-3-yl)methanone
CID 107501467

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone (CID 107501248) is [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)c2cn(CCN)cn2)c1.
What is the InChIKey of [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is NGTQUXJGOIJXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-4-10(6-11(14)5-9)13(18)12-7-17(3-2-15)8-16-12/h4-8H,2-3,15H2,1H3.
What are the key properties of [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone?
[1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 247.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)imidazol-4-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 107501248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).