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

C13H18ClNO3 — CID 117432213

IUPAC1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H18ClNO3/c1-3-8-9(11(16)7-15-2)6-10(14)13-12(8)17-4-5-18-13/h6,11,15-16H,3-5,7H2,1-2H3
InChIKeyHDONENHMTXKRPK-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.93
Rot. Bonds4

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

1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol (PubChem CID 117432213) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
PubChem CID117432213
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
SMILESCCc1c(C(O)CNC)cc(Cl)c2c1OCCO2
InChIInChI=1S/C13H18ClNO3/c1-3-8-9(11(16)7-15-2)6-10(14)13-12(8)17-4-5-18-13/h6,11,15-16H,3-5,7H2,1-2H3
InChIKeyHDONENHMTXKRPK-UHFFFAOYSA-N
XLogP1.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
2-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117395297
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
CID 117441363
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanol
CID 117364300
ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
1-(5-chloro-2-fluoro-4-methylphenyl)-2-(methylamino)ethanol
CID 84683301
5-bromo-4-chloro-2-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 84811957
2-(methylamino)-1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanol
CID 117443834

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol (CID 117432213) is 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol is CCc1c(C(O)CNC)cc(Cl)c2c1OCCO2.
What is the InChIKey of 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol?
The InChIKey is HDONENHMTXKRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-8-9(11(16)7-15-2)6-10(14)13-12(8)17-4-5-18-13/h6,11,15-16H,3-5,7H2,1-2H3.
What are the key properties of 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol?
1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol has a molecular weight of 271.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117432213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).