3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile

C15H17N3 — CID 114481345

IUPAC3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccnc1C(C)C
InChIInChI=1S/C15H17N3/c1-11(2)15-17-6-7-18(15)10-14-5-4-13(9-16)8-12(14)3/h4-8,11H,10H2,1-3H3
InChIKeySLZUYTFCWYZSJQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.23
Rot. Bonds3

About 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile

3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile (PubChem CID 114481345) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
PubChem CID114481345
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccnc1C(C)C
InChIInChI=1S/C15H17N3/c1-11(2)15-17-6-7-18(15)10-14-5-4-13(9-16)8-12(14)3/h4-8,11H,10H2,1-3H3
InChIKeySLZUYTFCWYZSJQ-UHFFFAOYSA-N
XLogP3.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile (CID 114481345) is 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1Cn1ccnc1C(C)C.
What is the InChIKey of 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is SLZUYTFCWYZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-11(2)15-17-6-7-18(15)10-14-5-4-13(9-16)8-12(14)3/h4-8,11H,10H2,1-3H3.
What are the key properties of 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile?
3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).