2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile

C16H19N3O — CID 116879991

IUPAC2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
SMILESCOc1ccc(C(C)(C)C)cc1-c1cnc(CC#N)[nH]1
InChIInChI=1S/C16H19N3O/c1-16(2,3)11-5-6-14(20-4)12(9-11)13-10-18-15(19-13)7-8-17/h5-6,9-10H,7H2,1-4H3,(H,18,19)
InChIKeyJPYVLKVPWRTHOS-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.45
Rot. Bonds3

About 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile

2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile (PubChem CID 116879991) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
PubChem CID116879991
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
SMILESCOc1ccc(C(C)(C)C)cc1-c1cnc(CC#N)[nH]1
InChIInChI=1S/C16H19N3O/c1-16(2,3)11-5-6-14(20-4)12(9-11)13-10-18-15(19-13)7-8-17/h5-6,9-10H,7H2,1-4H3,(H,18,19)
InChIKeyJPYVLKVPWRTHOS-UHFFFAOYSA-N
XLogP3.45
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(2,4,5-trimethylphenyl)-1H-imidazol-2-yl]acetonitrile
CID 116880034
2-[5-(2-chloro-4-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile
CID 116880039
[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879145
[5-(5-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878261
[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]methanamine
CID 82307343
2-[5-(2-methoxy-5-methylphenyl)-1H-imidazol-2-yl]ethanamine
CID 43650904
2-[5-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]ethanamine
CID 43650913
[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methanamine
CID 43649243
2-(5-naphthalen-1-yl-1H-imidazol-2-yl)acetonitrile
CID 116880096
2-(5-tert-butyl-2-methoxyphenyl)-5-fluoropyridine
CID 90122592
N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 60850115
2-(2-chloroethyl)-5-(5-ethyl-2-methoxyphenyl)-1H-imidazole
CID 116878196

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile (CID 116879991) is 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile is COc1ccc(C(C)(C)C)cc1-c1cnc(CC#N)[nH]1.
What is the InChIKey of 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
The InChIKey is JPYVLKVPWRTHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(2,3)11-5-6-14(20-4)12(9-11)13-10-18-15(19-13)7-8-17/h5-6,9-10H,7H2,1-4H3,(H,18,19).
What are the key properties of 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile?
2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-tert-butyl-2-methoxyphenyl)-1H-imidazol-2-yl]acetonitrile is sourced from PubChem (CID 116879991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).