3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine

C12H15BrO2 — CID 70485741

IUPAC3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCC1COc2ccccc2O1
InChIInChI=1S/C12H15BrO2/c13-8-4-3-5-10-9-14-11-6-1-2-7-12(11)15-10/h1-2,6-7,10H,3-5,8-9H2
InChIKeyALKZPLFLQAOKDH-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.39
Rot. Bonds4

About 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine

3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 70485741) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID70485741
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCCCCC1COc2ccccc2O1
InChIInChI=1S/C12H15BrO2/c13-8-4-3-5-10-9-14-11-6-1-2-7-12(11)15-10/h1-2,6-7,10H,3-5,8-9H2
InChIKeyALKZPLFLQAOKDH-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
3-(5-bromopentoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 54245127
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
2-(6-bromohexyl)-2,3-dihydrochromen-4-one
CID 175067036
2-(2-bromoethyl)-6-methyl-2,3-dihydro-1,4-benzodioxine
CID 20522114
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110176552

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine (CID 70485741) is 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine is BrCCCCC1COc2ccccc2O1.
What is the InChIKey of 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ALKZPLFLQAOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c13-8-4-3-5-10-9-14-11-6-1-2-7-12(11)15-10/h1-2,6-7,10H,3-5,8-9H2.
What are the key properties of 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine?
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 271.15 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 70485741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).