4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile

C17H22N4 — CID 62220346

IUPAC4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile
SMILESCCCCn1c(C(C)C)nc(-c2ccc(C#N)cc2)c1N
InChIInChI=1S/C17H22N4/c1-4-5-10-21-16(19)15(20-17(21)12(2)3)14-8-6-13(11-18)7-9-14/h6-9,12H,4-5,10,19H2,1-3H3
InChIKeyLAKGUUMKTZSASU-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.93
Rot. Bonds5

About 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile

4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile (PubChem CID 62220346) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile
PubChem CID62220346
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile
SMILESCCCCn1c(C(C)C)nc(-c2ccc(C#N)cc2)c1N
InChIInChI=1S/C17H22N4/c1-4-5-10-21-16(19)15(20-17(21)12(2)3)14-8-6-13(11-18)7-9-14/h6-9,12H,4-5,10,19H2,1-3H3
InChIKeyLAKGUUMKTZSASU-UHFFFAOYSA-N
XLogP3.93
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile?
The IUPAC name of 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile (CID 62220346) is 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile.
What is the SMILES notation for 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile?
The canonical SMILES for 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile is CCCCn1c(C(C)C)nc(-c2ccc(C#N)cc2)c1N.
What is the InChIKey of 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile?
The InChIKey is LAKGUUMKTZSASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-4-5-10-21-16(19)15(20-17(21)12(2)3)14-8-6-13(11-18)7-9-14/h6-9,12H,4-5,10,19H2,1-3H3.
What are the key properties of 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile?
4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1-butyl-2-propan-2-ylimidazol-4-yl)benzonitrile is sourced from PubChem (CID 62220346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).