2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

C13H17BrO3 — CID 117484960

IUPAC2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCC(C)c1c(CCO)c(Br)cc2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-8(2)12-9(3-4-15)10(14)7-11-13(12)17-6-5-16-11/h7-8,15H,3-6H2,1-2H3
InChIKeyZVWGMGFPSZYIOM-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.88
Rot. Bonds3

About 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 117484960) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID117484960
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCC(C)c1c(CCO)c(Br)cc2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-8(2)12-9(3-4-15)10(14)7-11-13(12)17-6-5-16-11/h7-8,15H,3-6H2,1-2H3
InChIKeyZVWGMGFPSZYIOM-UHFFFAOYSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol with MolForge

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Related Compounds

N-[(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486448
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117400769
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 117484960) is 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is CC(C)c1c(CCO)c(Br)cc2c1OCCO2.
What is the InChIKey of 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is ZVWGMGFPSZYIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8(2)12-9(3-4-15)10(14)7-11-13(12)17-6-5-16-11/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 301.18 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 117484960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).