1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride

C16H21ClN2O2 — CID 12761770

IUPAC1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride
SMILESCCCCn1ccnc1CC1COc2ccccc2O1.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-2-3-9-18-10-8-17-16(18)11-13-12-19-14-6-4-5-7-15(14)20-13;/h4-8,10,13H,2-3,9,11-12H2,1H3;1H
InChIKeyQRZHTNSNCVRAOF-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.49
Rot. Bonds5

About 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride

1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride (PubChem CID 12761770) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride.

Molecular Properties

Compound Name1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride
PubChem CID12761770
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride
SMILESCCCCn1ccnc1CC1COc2ccccc2O1.Cl
InChIInChI=1S/C16H20N2O2.ClH/c1-2-3-9-18-10-8-17-16(18)11-13-12-19-14-6-4-5-7-15(14)20-13;/h4-8,10,13H,2-3,9,11-12H2,1H3;1H
InChIKeyQRZHTNSNCVRAOF-UHFFFAOYSA-N
XLogP3.49
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride?
The IUPAC name of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride (CID 12761770) is 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride.
What is the SMILES notation for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride?
The canonical SMILES for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride is CCCCn1ccnc1CC1COc2ccccc2O1.Cl.
What is the InChIKey of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride?
The InChIKey is QRZHTNSNCVRAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c1-2-3-9-18-10-8-17-16(18)11-13-12-19-14-6-4-5-7-15(14)20-13;/h4-8,10,13H,2-3,9,11-12H2,1H3;1H.
What are the key properties of 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride?
1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazole;hydrochloride is sourced from PubChem (CID 12761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).