N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine

C19H22FNO2S — CID 66878012

IUPACN-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C[C@H]1COc2ccc(SC)c(F)c2O1
InChIInChI=1S/C19H22FNO2S/c1-3-21(11-14-7-5-4-6-8-14)12-15-13-22-16-9-10-17(24-2)18(20)19(16)23-15/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLQLCPBNRRGUCOE-HNNXBMFYSA-N
MW347.45 g/mol
LogP4.21
Rot. Bonds6

About N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine

N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine (PubChem CID 66878012) has the molecular formula C19H22FNO2S and a molecular weight of 347.45 g/mol. Its IUPAC name is N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine
PubChem CID66878012
Molecular FormulaC19H22FNO2S
Molecular Weight347.45 g/mol
Exact Mass347.14
IUPAC NameN-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C[C@H]1COc2ccc(SC)c(F)c2O1
InChIInChI=1S/C19H22FNO2S/c1-3-21(11-14-7-5-4-6-8-14)12-15-13-22-16-9-10-17(24-2)18(20)19(16)23-15/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1
InChIKeyLQLCPBNRRGUCOE-HNNXBMFYSA-N
XLogP4.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine?
The IUPAC name of N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine (CID 66878012) is N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine is CCN(Cc1ccccc1)C[C@H]1COc2ccc(SC)c(F)c2O1.
What is the InChIKey of N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine?
The InChIKey is LQLCPBNRRGUCOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-3-21(11-14-7-5-4-6-8-14)12-15-13-22-16-9-10-17(24-2)18(20)19(16)23-15/h4-10,15H,3,11-13H2,1-2H3/t15-/m0/s1.
What are the key properties of N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine?
N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine has a molecular weight of 347.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(3S)-5-fluoro-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine is sourced from PubChem (CID 66878012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).