4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine

C22H26BrNO — CID 129246771

IUPAC4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine
SMILESCCc1cc(O[C@H]2CCc3cccc(Br)c32)ccc1C1CCNCC1
InChIInChI=1S/C22H26BrNO/c1-2-15-14-18(7-8-19(15)16-10-12-24-13-11-16)25-21-9-6-17-4-3-5-20(23)22(17)21/h3-5,7-8,14,16,21,24H,2,6,9-13H2,1H3/t21-/m0/s1
InChIKeyNLAASTGMDNNLCB-NRFANRHFSA-N
MW400.36 g/mol
LogP5.54
Rot. Bonds4

About 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine

4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine (PubChem CID 129246771) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine.

Molecular Properties

Compound Name4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine
PubChem CID129246771
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine
SMILESCCc1cc(O[C@H]2CCc3cccc(Br)c32)ccc1C1CCNCC1
InChIInChI=1S/C22H26BrNO/c1-2-15-14-18(7-8-19(15)16-10-12-24-13-11-16)25-21-9-6-17-4-3-5-20(23)22(17)21/h3-5,7-8,14,16,21,24H,2,6,9-13H2,1H3/t21-/m0/s1
InChIKeyNLAASTGMDNNLCB-NRFANRHFSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine?
The IUPAC name of 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine (CID 129246771) is 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine.
What is the SMILES notation for 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine?
The canonical SMILES for 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine is CCc1cc(O[C@H]2CCc3cccc(Br)c32)ccc1C1CCNCC1.
What is the InChIKey of 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine?
The InChIKey is NLAASTGMDNNLCB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-2-15-14-18(7-8-19(15)16-10-12-24-13-11-16)25-21-9-6-17-4-3-5-20(23)22(17)21/h3-5,7-8,14,16,21,24H,2,6,9-13H2,1H3/t21-/m0/s1.
What are the key properties of 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine?
4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine has a molecular weight of 400.36 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-7-bromo-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine is sourced from PubChem (CID 129246771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).