(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol

C14H21NO4 — CID 94954558

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
SMILESCCN(CCO)C[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-2-15(5-6-16)10-12(17)11-3-4-13-14(9-11)19-8-7-18-13/h3-4,9,12,16-17H,2,5-8,10H2,1H3/t12-/m1/s1
InChIKeyVUENNXXEOINYTH-GFCCVEGCSA-N
MW267.32 g/mol
LogP0.81
Rot. Bonds6

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol (PubChem CID 94954558) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
PubChem CID94954558
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
SMILESCCN(CCO)C[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO4/c1-2-15(5-6-16)10-12(17)11-3-4-13-14(9-11)19-8-7-18-13/h3-4,9,12,16-17H,2,5-8,10H2,1H3/t12-/m1/s1
InChIKeyVUENNXXEOINYTH-GFCCVEGCSA-N
XLogP0.81
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)-2-chloroethyl]-ethylamino]ethanol
CID 82215210
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
6-[2-[ethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 82216264
2-[ethyl(2-hydroxyethyl)amino]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 82215823
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanol
CID 63964682
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 82216966
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol (CID 94954558) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol is CCN(CCO)C[C@@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol?
The InChIKey is VUENNXXEOINYTH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-15(5-6-16)10-12(17)11-3-4-13-14(9-11)19-8-7-18-13/h3-4,9,12,16-17H,2,5-8,10H2,1H3/t12-/m1/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol has a molecular weight of 267.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 94954558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).