1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

C13H17BrO3 — CID 117485013

IUPAC1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCC(C)c1c(C(C)O)cc(Br)c2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-7(2)11-9(8(3)15)6-10(14)12-13(11)17-5-4-16-12/h6-8,15H,4-5H2,1-3H3
InChIKeyNIRMDVMYESOGNS-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.40
Rot. Bonds2

About 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 117485013) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID117485013
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESCC(C)c1c(C(C)O)cc(Br)c2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-7(2)11-9(8(3)15)6-10(14)12-13(11)17-5-4-16-12/h6-8,15H,4-5H2,1-3H3
InChIKeyNIRMDVMYESOGNS-UHFFFAOYSA-N
XLogP3.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
2-(7-bromo-4-propan-2-yl-1,3-benzodioxol-5-yl)propan-1-ol
CID 117485132
N-[(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486449
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
2-(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117484960
N-[(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486448
1-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117443577
2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 59598541
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 117485013) is 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is CC(C)c1c(C(C)O)cc(Br)c2c1OCCO2.
What is the InChIKey of 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is NIRMDVMYESOGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-7(2)11-9(8(3)15)6-10(14)12-13(11)17-5-4-16-12/h6-8,15H,4-5H2,1-3H3.
What are the key properties of 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
1-(8-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 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 117485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).