2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine

C21H25FN2O — CID 90430087

IUPAC2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
SMILESNCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1ccccc1
InChIInChI=1S/C21H25FN2O/c22-19-12-16-13-20(24-8-4-9-24)18(11-15-5-2-1-3-6-15)17(16)14-21(19)25-10-7-23/h1-3,5-6,12,14,18,20H,4,7-11,13,23H2
InChIKeyUTVCDQCKFUNLRI-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.12
Rot. Bonds6

About 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine

2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine (PubChem CID 90430087) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
PubChem CID90430087
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
SMILESNCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1ccccc1
InChIInChI=1S/C21H25FN2O/c22-19-12-16-13-20(24-8-4-9-24)18(11-15-5-2-1-3-6-15)17(16)14-21(19)25-10-7-23/h1-3,5-6,12,14,18,20H,4,7-11,13,23H2
InChIKeyUTVCDQCKFUNLRI-UHFFFAOYSA-N
XLogP3.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine?
The IUPAC name of 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine (CID 90430087) is 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine?
The canonical SMILES for 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine is NCCOc1cc2c(cc1F)CC(N1CCC1)C2Cc1ccccc1.
What is the InChIKey of 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine?
The InChIKey is UTVCDQCKFUNLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c22-19-12-16-13-20(24-8-4-9-24)18(11-15-5-2-1-3-6-15)17(16)14-21(19)25-10-7-23/h1-3,5-6,12,14,18,20H,4,7-11,13,23H2.
What are the key properties of 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine?
2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine has a molecular weight of 340.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine is sourced from PubChem (CID 90430087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).