3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile

C14H15FN4 — CID 106718650

IUPAC3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNCc1cn(Cc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C14H15FN4/c1-2-17-7-13-9-19(10-18-13)8-12-5-11(6-16)3-4-14(12)15/h3-5,9-10,17H,2,7-8H2,1H3
InChIKeyREWLZDUZHPPKLT-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.05
Rot. Bonds5

About 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 106718650) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID106718650
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNCc1cn(Cc2cc(C#N)ccc2F)cn1
InChIInChI=1S/C14H15FN4/c1-2-17-7-13-9-19(10-18-13)8-12-5-11(6-16)3-4-14(12)15/h3-5,9-10,17H,2,7-8H2,1H3
InChIKeyREWLZDUZHPPKLT-UHFFFAOYSA-N
XLogP2.05
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106718575
3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
CID 43647744
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
CID 106721249
3-[[4-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 106719183
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
N-[2-[1-[(5-chloro-2-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 103049573
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
CID 66407915
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
3-[[4-[2-(ethylamino)ethyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 107119304

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile (CID 106718650) is 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile is CCNCc1cn(Cc2cc(C#N)ccc2F)cn1.
What is the InChIKey of 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is REWLZDUZHPPKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-2-17-7-13-9-19(10-18-13)8-12-5-11(6-16)3-4-14(12)15/h3-5,9-10,17H,2,7-8H2,1H3.
What are the key properties of 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 106718650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).