4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile

C16H20N4 — CID 60850121

IUPAC4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile
SMILESCC(C)(C)NCCc1ncc(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C16H20N4/c1-16(2,3)19-9-8-15-18-11-14(20-15)13-6-4-12(10-17)5-7-13/h4-7,11,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyNNUMTFPSVYCHSR-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.88
Rot. Bonds4

About 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile

4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile (PubChem CID 60850121) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile
PubChem CID60850121
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile
SMILESCC(C)(C)NCCc1ncc(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C16H20N4/c1-16(2,3)19-9-8-15-18-11-14(20-15)13-6-4-12(10-17)5-7-13/h4-7,11,19H,8-9H2,1-3H3,(H,18,20)
InChIKeyNNUMTFPSVYCHSR-UHFFFAOYSA-N
XLogP2.88
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile (CID 60850121) is 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile is CC(C)(C)NCCc1ncc(-c2ccc(C#N)cc2)[nH]1.
What is the InChIKey of 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile?
The InChIKey is NNUMTFPSVYCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-16(2,3)19-9-8-15-18-11-14(20-15)13-6-4-12(10-17)5-7-13/h4-7,11,19H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile?
4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(tert-butylamino)ethyl]-1H-imidazol-5-yl]benzonitrile is sourced from PubChem (CID 60850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).