1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol

C16H26NO2+ — CID 4743198

IUPAC1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESCCc1ccc(OCC(O)C[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H25NO2/c1-2-14-6-8-16(9-7-14)19-13-15(18)12-17-10-4-3-5-11-17/h6-9,15,18H,2-5,10-13H2,1H3/p+1
InChIKeyVCKWDVMWYPKGKF-UHFFFAOYSA-O
MW264.39 g/mol
LogP1.06
Rot. Bonds6

About 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol

1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 4743198) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID4743198
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESCCc1ccc(OCC(O)C[NH+]2CCCCC2)cc1
InChIInChI=1S/C16H25NO2/c1-2-14-6-8-16(9-7-14)19-13-15(18)12-17-10-4-3-5-11-17/h6-9,15,18H,2-5,10-13H2,1H3/p+1
InChIKeyVCKWDVMWYPKGKF-UHFFFAOYSA-O
XLogP1.06
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 7460208
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(2R)-1-(4-methoxyphenyl)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6921279
1-cyclopentyl-3-(4-ethylphenoxy)propan-2-ol
CID 103160577
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol (CID 4743198) is 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol is CCc1ccc(OCC(O)C[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is VCKWDVMWYPKGKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO2/c1-2-14-6-8-16(9-7-14)19-13-15(18)12-17-10-4-3-5-11-17/h6-9,15,18H,2-5,10-13H2,1H3/p+1.
What are the key properties of 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol?
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 264.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 4743198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).