3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile

C15H18N4 — CID 63992522

IUPAC3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile
SMILESCCCCC(N)c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C15H18N4/c1-2-3-7-13(17)15-18-10-14(19-15)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,2-3,7,17H2,1H3,(H,18,19)
InChIKeyJPKJCIPUCJBIEF-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile

3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile (PubChem CID 63992522) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile
PubChem CID63992522
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile
SMILESCCCCC(N)c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C15H18N4/c1-2-3-7-13(17)15-18-10-14(19-15)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,2-3,7,17H2,1H3,(H,18,19)
InChIKeyJPKJCIPUCJBIEF-UHFFFAOYSA-N
XLogP3.14
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile (CID 63992522) is 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile is CCCCC(N)c1ncc(-c2cccc(C#N)c2)[nH]1.
What is the InChIKey of 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile?
The InChIKey is JPKJCIPUCJBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-3-7-13(17)15-18-10-14(19-15)12-6-4-5-11(8-12)9-16/h4-6,8,10,13H,2-3,7,17H2,1H3,(H,18,19).
What are the key properties of 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile?
3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminopentyl)-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 63992522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).