1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole

C15H16N2 — CID 69399890

IUPAC1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole
SMILESCc1nc(C#CCCc2ccccc2)cn1C
InChIInChI=1S/C15H16N2/c1-13-16-15(12-17(13)2)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6,10H2,1-2H3
InChIKeyWNWXRJJUKBLIJJ-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.71
Rot. Bonds2

About 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole

1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole (PubChem CID 69399890) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole.

Molecular Properties

Compound Name1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole
PubChem CID69399890
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole
SMILESCc1nc(C#CCCc2ccccc2)cn1C
InChIInChI=1S/C15H16N2/c1-13-16-15(12-17(13)2)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6,10H2,1-2H3
InChIKeyWNWXRJJUKBLIJJ-UHFFFAOYSA-N
XLogP2.71
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(4-phenylbut-1-ynyl)pyrimidine
CID 11701495
1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
5-phenylpent-2-yn-1-amine
CID 53412251
5-chloropent-3-ynylbenzene
CID 102599188
N-methyl-N-[[6-(5-phenylpent-1-ynyl)-2-pyridinyl]methyl]hydroxylamine
CID 154680187
dec-3-ynylbenzene
CID 13130420
6-(5-phenylpent-1-ynyl)pyridine-2-carbaldehyde
CID 154628718
2-[4-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]phenyl]imidazo[1,2-a]pyridine
CID 142781489
1-iodo-3-(4-phenylbut-1-ynyl)benzene
CID 142112229
6-methylhept-5-en-3-ynylbenzene
CID 102338437
7-phenylhepta-2,4-diyn-1-ol
CID 88731246
(5,6-dimethylidene-10-phenyldeca-3,7-diynyl)benzene
CID 154721237

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole?
The IUPAC name of 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole (CID 69399890) is 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole.
What is the SMILES notation for 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole?
The canonical SMILES for 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole is Cc1nc(C#CCCc2ccccc2)cn1C.
What is the InChIKey of 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole?
The InChIKey is WNWXRJJUKBLIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-13-16-15(12-17(13)2)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6,10H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole?
1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole has a molecular weight of 224.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(4-phenylbut-1-ynyl)imidazole is sourced from PubChem (CID 69399890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).