3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine

C14H19BrO3 — CID 54245127

IUPAC3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCCOCC1COc2ccccc2O1
InChIInChI=1S/C14H19BrO3/c15-8-4-1-5-9-16-10-12-11-17-13-6-2-3-7-14(13)18-12/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyQSSQNBJINHRIOZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.41
Rot. Bonds7

About 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine

3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 54245127) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID54245127
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCCOCC1COc2ccccc2O1
InChIInChI=1S/C14H19BrO3/c15-8-4-1-5-9-16-10-12-11-17-13-6-2-3-7-14(13)18-12/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyQSSQNBJINHRIOZ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
1-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butyl]piperidine
CID 54409496
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexan-1-amine
CID 86096746
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine (CID 54245127) is 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine is BrCCCCCOCC1COc2ccccc2O1.
What is the InChIKey of 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QSSQNBJINHRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c15-8-4-1-5-9-16-10-12-11-17-13-6-2-3-7-14(13)18-12/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine?
3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 315.21 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 54245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).