(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol

C16H19NO4 — CID 94455731

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
SMILESCN(Cc1ccoc1)C[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO4/c1-17(9-12-4-5-19-11-12)10-14(18)13-2-3-15-16(8-13)21-7-6-20-15/h2-5,8,11,14,18H,6-7,9-10H2,1H3/t14-/m1/s1
InChIKeyCBBKOMHRIFDWMH-CQSZACIVSA-N
MW289.33 g/mol
LogP2.22
Rot. Bonds5

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol (PubChem CID 94455731) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
PubChem CID94455731
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol
SMILESCN(Cc1ccoc1)C[C@@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO4/c1-17(9-12-4-5-19-11-12)10-14(18)13-2-3-15-16(8-13)21-7-6-20-15/h2-5,8,11,14,18H,6-7,9-10H2,1H3/t14-/m1/s1
InChIKeyCBBKOMHRIFDWMH-CQSZACIVSA-N
XLogP2.22
TPSA55.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol with MolForge

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Related Compounds

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 94032091
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
CID 112733979
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanol
CID 63964682
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)ethanol
CID 62537163

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol (CID 94455731) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol is CN(Cc1ccoc1)C[C@@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol?
The InChIKey is CBBKOMHRIFDWMH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(9-12-4-5-19-11-12)10-14(18)13-2-3-15-16(8-13)21-7-6-20-15/h2-5,8,11,14,18H,6-7,9-10H2,1H3/t14-/m1/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[furan-3-ylmethyl(methyl)amino]ethanol has a molecular weight of 289.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 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-[furan-3-ylmethyl(methyl)amino]ethanol is sourced from PubChem (CID 94455731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).