1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol

C17H26NO2+ — CID 4619097

IUPAC1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)C[NH+]1CCCCC1
InChIInChI=1S/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/p+1
InChIKeyUXGVMKSFFBJMQJ-UHFFFAOYSA-O
MW276.40 g/mol
LogP1.22
Rot. Bonds7

About 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol

1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 4619097) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID4619097
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)C[NH+]1CCCCC1
InChIInChI=1S/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/p+1
InChIKeyUXGVMKSFFBJMQJ-UHFFFAOYSA-O
XLogP1.22
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058832
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
CID 5124164
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6989007
(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
2-[2-[4-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 7058729
(2S)-1-(4-methyl-2-prop-2-enylphenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 7421058
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2046985

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 4619097) is 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)C[NH+]1CCCCC1.
What is the InChIKey of 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is UXGVMKSFFBJMQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO2/c1-2-8-15-9-4-5-10-17(15)20-14-16(19)13-18-11-6-3-7-12-18/h2,4-5,9-10,16,19H,1,3,6-8,11-14H2/p+1.
What are the key properties of 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 276.40 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 4619097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).