1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

C15H17BrN2O3 — CID 114529126

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H17BrN2O3/c1-18-5-4-17-14(18)3-2-12(19)10-8-11(16)15-13(9-10)20-6-7-21-15/h4-5,8-9,12,19H,2-3,6-7H2,1H3
InChIKeyMRVQERFCSDMVSJ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.62
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (PubChem CID 114529126) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
PubChem CID114529126
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
SMILESCn1ccnc1CCC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H17BrN2O3/c1-18-5-4-17-14(18)3-2-12(19)10-8-11(16)15-13(9-10)20-6-7-21-15/h4-5,8-9,12,19H,2-3,6-7H2,1H3
InChIKeyMRVQERFCSDMVSJ-UHFFFAOYSA-N
XLogP2.62
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529055
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79733351
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 105130946
1-(3,5-dibromophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 107978722
1-(4-bromo-3,5-dimethylphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529889
1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005945
1-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529049
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(4-bromo-2,6-difluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 115837980
3-(1-methylimidazol-2-yl)-1-pyridin-4-ylpropan-1-ol
CID 114529061

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol (CID 114529126) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol is Cn1ccnc1CCC(O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
The InChIKey is MRVQERFCSDMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-18-5-4-17-14(18)3-2-12(19)10-8-11(16)15-13(9-10)20-6-7-21-15/h4-5,8-9,12,19H,2-3,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol has a molecular weight of 353.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol is sourced from PubChem (CID 114529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).