6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine

C13H17BrO3 — CID 54195828

IUPAC6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCOCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO3/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10H2
InChIKeyPLSGWQVTDWXZMO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.15
Rot. Bonds6

About 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine

6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 54195828) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID54195828
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCOCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17BrO3/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10H2
InChIKeyPLSGWQVTDWXZMO-UHFFFAOYSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-(6-propan-2-yloxyhexoxymethyl)-1,3-benzodioxole
CID 163959918
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
N-[3-(1,3-benzodioxol-5-ylmethoxy)propyl]cyclopropanamine
CID 62445720
5-(1,3-benzodioxol-5-ylmethoxy)-N-propylpentan-1-amine
CID 62445733
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
1-bromo-3-(5-bromopentoxymethyl)benzene
CID 82828091
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
bis(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylmethyl) heptanedioate
CID 102126332
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine (CID 54195828) is 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine is BrCCCCOCc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is PLSGWQVTDWXZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-5-1-2-6-15-10-11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10H2.
What are the key properties of 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine?
6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 301.18 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxymethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 54195828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).