2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol

C13H17ClO3 — CID 117395297

IUPAC2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESCCc1c(C(C)CO)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H17ClO3/c1-3-9-10(8(2)7-15)6-11(14)13-12(9)16-4-5-17-13/h6,8,15H,3-5,7H2,1-2H3
InChIKeyWMTGTLPYBKDVDG-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.77
Rot. Bonds3

About 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol

2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (PubChem CID 117395297) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.

Molecular Properties

Compound Name2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
PubChem CID117395297
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
SMILESCCc1c(C(C)CO)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H17ClO3/c1-3-9-10(8(2)7-15)6-11(14)13-12(9)16-4-5-17-13/h6,8,15H,3-5,7H2,1-2H3
InChIKeyWMTGTLPYBKDVDG-UHFFFAOYSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 117432213
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
2-amino-2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84704105
2-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117429999
2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007
3-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117389912
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117358648
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-one
CID 117425541
6-chloro-5-(1-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117363752
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The IUPAC name of 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol (CID 117395297) is 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol.
What is the SMILES notation for 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The canonical SMILES for 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is CCc1c(C(C)CO)cc(Cl)c2c1OCCO2.
What is the InChIKey of 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
The InChIKey is WMTGTLPYBKDVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-9-10(8(2)7-15)6-11(14)13-12(9)16-4-5-17-13/h6,8,15H,3-5,7H2,1-2H3.
What are the key properties of 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol?
2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol has a molecular weight of 256.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol is sourced from PubChem (CID 117395297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).