3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine

C20H22BrNO2 — CID 68620850

IUPAC3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine
SMILESCCc1ccc2c(c1)CCC2Oc1ccc(Br)cc1OC1CNC1
InChIInChI=1S/C20H22BrNO2/c1-2-13-3-6-17-14(9-13)4-7-18(17)24-19-8-5-15(21)10-20(19)23-16-11-22-12-16/h3,5-6,8-10,16,18,22H,2,4,7,11-12H2,1H3
InChIKeyPRFOPMQNADXRDL-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.43
Rot. Bonds5

About 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine

3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine (PubChem CID 68620850) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine.

Molecular Properties

Compound Name3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine
PubChem CID68620850
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine
SMILESCCc1ccc2c(c1)CCC2Oc1ccc(Br)cc1OC1CNC1
InChIInChI=1S/C20H22BrNO2/c1-2-13-3-6-17-14(9-13)4-7-18(17)24-19-8-5-15(21)10-20(19)23-16-11-22-12-16/h3,5-6,8-10,16,18,22H,2,4,7,11-12H2,1H3
InChIKeyPRFOPMQNADXRDL-UHFFFAOYSA-N
XLogP4.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine?
The IUPAC name of 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine (CID 68620850) is 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine.
What is the SMILES notation for 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine?
The canonical SMILES for 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine is CCc1ccc2c(c1)CCC2Oc1ccc(Br)cc1OC1CNC1.
What is the InChIKey of 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine?
The InChIKey is PRFOPMQNADXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-2-13-3-6-17-14(9-13)4-7-18(17)24-19-8-5-15(21)10-20(19)23-16-11-22-12-16/h3,5-6,8-10,16,18,22H,2,4,7,11-12H2,1H3.
What are the key properties of 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine?
3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine has a molecular weight of 388.31 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(5-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenoxy]azetidine is sourced from PubChem (CID 68620850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).