5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole

C14H19BrO3 — CID 65011161

IUPAC5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
SMILESCCCC(CBr)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19BrO3/c1-2-3-12(7-15)9-16-8-11-4-5-13-14(6-11)18-10-17-13/h4-6,12H,2-3,7-10H2,1H3
InChIKeyMGALJBDFCWNWKY-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.74
Rot. Bonds7

About 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole

5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole (PubChem CID 65011161) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
PubChem CID65011161
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole
SMILESCCCC(CBr)COCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H19BrO3/c1-2-3-12(7-15)9-16-8-11-4-5-13-14(6-11)18-10-17-13/h4-6,12H,2-3,7-10H2,1H3
InChIKeyMGALJBDFCWNWKY-UHFFFAOYSA-N
XLogP3.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
1-(1,3-benzodioxol-5-ylmethoxy)pentan-2-one
CID 62043610
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
2-(1,3-benzodioxol-5-ylmethoxy)-N-propan-2-ylpentan-1-amine
CID 83044626
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole (CID 65011161) is 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole is CCCC(CBr)COCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole?
The InChIKey is MGALJBDFCWNWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-2-3-12(7-15)9-16-8-11-4-5-13-14(6-11)18-10-17-13/h4-6,12H,2-3,7-10H2,1H3.
What are the key properties of 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole?
5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole has a molecular weight of 315.21 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)pentoxymethyl]-1,3-benzodioxole is sourced from PubChem (CID 65011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).