3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile

C16H19N3 — CID 116880178

IUPAC3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile
SMILESCc1ccc(C(C)C)cc1-c1cnc(CCC#N)[nH]1
InChIInChI=1S/C16H19N3/c1-11(2)13-7-6-12(3)14(9-13)15-10-18-16(19-15)5-4-8-17/h6-7,9-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyKZDUZSVQFMKSRL-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.96
Rot. Bonds4

About 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile

3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile (PubChem CID 116880178) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile
PubChem CID116880178
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile
SMILESCc1ccc(C(C)C)cc1-c1cnc(CCC#N)[nH]1
InChIInChI=1S/C16H19N3/c1-11(2)13-7-6-12(3)14(9-13)15-10-18-16(19-15)5-4-8-17/h6-7,9-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyKZDUZSVQFMKSRL-UHFFFAOYSA-N
XLogP3.96
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879331
3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 116876927
1-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propan-2-one
CID 116880813
2-[5-(2,4,5-trimethylphenyl)-1H-imidazol-2-yl]acetonitrile
CID 116880034
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880113
3-[5-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880162
[1-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]cyclopropyl]methanamine
CID 116882117
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]ethanethiol
CID 116879349
5-(2,5-dimethylphenyl)-2-ethyl-1H-imidazole
CID 163518861
2-[5-(5-tert-butyl-2-methylphenyl)-1H-imidazol-2-yl]ethanamine
CID 82300135
2-[5-(5-tert-butyl-2-methylphenyl)-1H-imidazol-2-yl]-N-methylethanamine
CID 95474591
N-methyl-1-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-1H-pyrrol-3-yl]methanamine
CID 116828297

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile (CID 116880178) is 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile is Cc1ccc(C(C)C)cc1-c1cnc(CCC#N)[nH]1.
What is the InChIKey of 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile?
The InChIKey is KZDUZSVQFMKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-11(2)13-7-6-12(3)14(9-13)15-10-18-16(19-15)5-4-8-17/h6-7,9-11H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile?
3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile has a molecular weight of 253.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-5-propan-2-ylphenyl)-1H-imidazol-2-yl]propanenitrile is sourced from PubChem (CID 116880178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).