2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride

C18H26Cl2N2 — CID 70411370

IUPAC2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]c(-c2ccccc2C(C)(C)C)nc1CC(C)CCl.Cl
InChIInChI=1S/C18H25ClN2.ClH/c1-12(11-19)10-16-13(2)20-17(21-16)14-8-6-7-9-15(14)18(3,4)5;/h6-9,12H,10-11H2,1-5H3,(H,20,21);1H
InChIKeyIUAAHVDMZXWHQC-UHFFFAOYSA-N
MW341.33 g/mol
LogP5.52
Rot. Bonds4

About 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride

2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride (PubChem CID 70411370) has the molecular formula C18H26Cl2N2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride
PubChem CID70411370
Molecular FormulaC18H26Cl2N2
Molecular Weight341.33 g/mol
Exact Mass340.15
IUPAC Name2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride
SMILESCc1[nH]c(-c2ccccc2C(C)(C)C)nc1CC(C)CCl.Cl
InChIInChI=1S/C18H25ClN2.ClH/c1-12(11-19)10-16-13(2)20-17(21-16)14-8-6-7-9-15(14)18(3,4)5;/h6-9,12H,10-11H2,1-5H3,(H,20,21);1H
InChIKeyIUAAHVDMZXWHQC-UHFFFAOYSA-N
XLogP5.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride?
The IUPAC name of 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride (CID 70411370) is 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride?
The canonical SMILES for 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride is Cc1[nH]c(-c2ccccc2C(C)(C)C)nc1CC(C)CCl.Cl.
What is the InChIKey of 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride?
The InChIKey is IUAAHVDMZXWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2.ClH/c1-12(11-19)10-16-13(2)20-17(21-16)14-8-6-7-9-15(14)18(3,4)5;/h6-9,12H,10-11H2,1-5H3,(H,20,21);1H.
What are the key properties of 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride?
2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride has a molecular weight of 341.33 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenyl)-4-(3-chloro-2-methylpropyl)-5-methyl-1H-imidazole;hydrochloride is sourced from PubChem (CID 70411370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).