4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile

C15H17FN4 — CID 106721249

IUPAC4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
SMILESCCC(N)Cc1cn(Cc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C15H17FN4/c1-2-13(18)6-14-9-20(10-19-14)8-12-4-3-11(7-17)5-15(12)16/h3-5,9-10,13H,2,6,8,18H2,1H3
InChIKeyHJWLOJLNPNUFRH-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.22
Rot. Bonds5

About 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 106721249) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID106721249
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile
SMILESCCC(N)Cc1cn(Cc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C15H17FN4/c1-2-13(18)6-14-9-20(10-19-14)8-12-4-3-11(7-17)5-15(12)16/h3-5,9-10,13H,2,6,8,18H2,1H3
InChIKeyHJWLOJLNPNUFRH-UHFFFAOYSA-N
XLogP2.22
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
CID 106718650
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
4-[[4-(hydroxymethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106717623
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
1-[1-[(3-methylphenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721438
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 82693497
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
1-[1-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721377
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721337
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
1-[1-[(1-cyclopentylpyrazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
CID 106721334

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile (CID 106721249) is 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile is CCC(N)Cc1cn(Cc2ccc(C#N)cc2F)cn1.
What is the InChIKey of 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is HJWLOJLNPNUFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-2-13(18)6-14-9-20(10-19-14)8-12-4-3-11(7-17)5-15(12)16/h3-5,9-10,13H,2,6,8,18H2,1H3.
What are the key properties of 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminobutyl)imidazol-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 106721249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).