2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile

C16H19N3 — CID 116834671

IUPAC2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCn1ccnc1C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19N3/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)15-18-9-10-19(15)4/h5-10,14H,1-4H3
InChIKeyXDXZFWPRUIAEFO-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.37
Rot. Bonds2

About 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile

2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile (PubChem CID 116834671) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
PubChem CID116834671
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
SMILESCn1ccnc1C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19N3/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)15-18-9-10-19(15)4/h5-10,14H,1-4H3
InChIKeyXDXZFWPRUIAEFO-UHFFFAOYSA-N
XLogP3.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylimidazol-2-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 116834670
2-(1-methylimidazol-2-yl)-2-phenylacetonitrile
CID 116834667
2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 116834691
2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834679
2-(1-methylimidazol-2-yl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetonitrile
CID 116834712
2-(1-methylimidazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)acetonitrile
CID 116834708
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
N-[(4-tert-butylphenyl)-(1-methylimidazol-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 110429504
[2-(4-tert-butylphenyl)-1-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 105258143
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 115580384
1-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanamine
CID 64621169
2-(6-methyl-1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834773

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile (CID 116834671) is 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile is Cn1ccnc1C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
The InChIKey is XDXZFWPRUIAEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-16(2,3)13-7-5-12(6-8-13)14(11-17)15-18-9-10-19(15)4/h5-10,14H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile?
2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile is sourced from PubChem (CID 116834671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).