1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide

C16H21BrN2O2 — CID 20547996

IUPAC1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide
SMILESBr.CC1COC(CCc2ccccc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H20N2O2.BrH/c1-14-11-19-16(20-14,12-18-10-9-17-13-18)8-7-15-5-3-2-4-6-15;/h2-6,9-10,13-14H,7-8,11-12H2,1H3;1H
InChIKeyFWKFLJIIPSJYDH-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.23
Rot. Bonds5

About 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide

1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide (PubChem CID 20547996) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide.

Molecular Properties

Compound Name1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide
PubChem CID20547996
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide
SMILESBr.CC1COC(CCc2ccccc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H20N2O2.BrH/c1-14-11-19-16(20-14,12-18-10-9-17-13-18)8-7-15-5-3-2-4-6-15;/h2-6,9-10,13-14H,7-8,11-12H2,1H3;1H
InChIKeyFWKFLJIIPSJYDH-UHFFFAOYSA-N
XLogP3.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide?
The IUPAC name of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide (CID 20547996) is 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide.
What is the SMILES notation for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide?
The canonical SMILES for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide is Br.CC1COC(CCc2ccccc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide?
The InChIKey is FWKFLJIIPSJYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.BrH/c1-14-11-19-16(20-14,12-18-10-9-17-13-18)8-7-15-5-3-2-4-6-15;/h2-6,9-10,13-14H,7-8,11-12H2,1H3;1H.
What are the key properties of 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide?
1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide has a molecular weight of 353.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(2-phenylethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrobromide is sourced from PubChem (CID 20547996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).