1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C14H20O3 — CID 84699487

IUPAC1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCC(C)c1c(C(C)O)ccc2c1OCCCO2
InChIInChI=1S/C14H20O3/c1-9(2)13-11(10(3)15)5-6-12-14(13)17-8-4-7-16-12/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyICADNTAESNTJFX-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.02
Rot. Bonds2

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

1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 84699487) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID84699487
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCC(C)c1c(C(C)O)ccc2c1OCCCO2
InChIInChI=1S/C14H20O3/c1-9(2)13-11(10(3)15)5-6-12-14(13)17-8-4-7-16-12/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyICADNTAESNTJFX-UHFFFAOYSA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117417579
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117345190
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
4-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 117321785

Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 84699487) is 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is CC(C)c1c(C(C)O)ccc2c1OCCCO2.
What is the InChIKey of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is ICADNTAESNTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)13-11(10(3)15)5-6-12-14(13)17-8-4-7-16-12/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 236.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 84699487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).