2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile

C16H19N3 — CID 116834691

IUPAC2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc(C(C#N)c2nccn2C)cc1
InChIInChI=1S/C16H19N3/c1-12(2)10-13-4-6-14(7-5-13)15(11-17)16-18-8-9-19(16)3/h4-9,12,15H,10H2,1-3H3
InChIKeyNMBGCMZNPFZPNQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile

2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile (PubChem CID 116834691) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
PubChem CID116834691
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile
SMILESCC(C)Cc1ccc(C(C#N)c2nccn2C)cc1
InChIInChI=1S/C16H19N3/c1-12(2)10-13-4-6-14(7-5-13)15(11-17)16-18-8-9-19(16)3/h4-9,12,15H,10H2,1-3H3
InChIKeyNMBGCMZNPFZPNQ-UHFFFAOYSA-N
XLogP3.27
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.27
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-(4-tert-butylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834671
2-(4-fluoro-3-methylphenyl)-2-(1-methylimidazol-2-yl)acetonitrile
CID 116834679
2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
CID 116833253
[1-(1-methylimidazol-2-yl)-2-(4-propan-2-ylphenyl)ethyl]hydrazine
CID 105258011
2-(1-methylimidazol-2-yl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetonitrile
CID 116834712
(1-methylimidazol-2-yl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116544947
2-(1-methylimidazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)acetonitrile
CID 116834708
(2R)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130986917
(2S)-2-amino-2-[4-(2-methylpropyl)phenyl]acetonitrile
CID 130806036
1-[4-(2-methylpropyl)phenyl]sulfonylpyrazole
CID 6621128

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The IUPAC name of 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile (CID 116834691) is 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile is CC(C)Cc1ccc(C(C#N)c2nccn2C)cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile?
The InChIKey is NMBGCMZNPFZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12(2)10-13-4-6-14(7-5-13)15(11-17)16-18-8-9-19(16)3/h4-9,12,15H,10H2,1-3H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile?
2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-2-[4-(2-methylpropyl)phenyl]acetonitrile is sourced from PubChem (CID 116834691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).