1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol

C18H28NO3+ — CID 4137276

IUPAC1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C18H27NO3/c1-4-7-16-8-5-6-9-18(16)21-13-17(20)12-19-10-14(2)22-15(3)11-19/h4-6,8-9,14-15,17,20H,1,7,10-13H2,2-3H3/p+1
InChIKeyVHNWBUCAXBKHCL-UHFFFAOYSA-O
MW306.43 g/mol
LogP0.85
Rot. Bonds7

About 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol

1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 4137276) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID4137276
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OCC(O)C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C18H27NO3/c1-4-7-16-8-5-6-9-18(16)21-13-17(20)12-19-10-14(2)22-15(3)11-19/h4-6,8-9,14-15,17,20H,1,7,10-13H2,2-3H3/p+1
InChIKeyVHNWBUCAXBKHCL-UHFFFAOYSA-O
XLogP0.85
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2183046
1-(2,6-dimethylmorpholin-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol chloride
CID 21236664
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
(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-fluorophenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 6981428
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 4137273
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178989
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 4137276) is 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OCC(O)C[NH+]1CC(C)OC(C)C1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is VHNWBUCAXBKHCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO3/c1-4-7-16-8-5-6-9-18(16)21-13-17(20)12-19-10-14(2)22-15(3)11-19/h4-6,8-9,14-15,17,20H,1,7,10-13H2,2-3H3/p+1.
What are the key properties of 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol?
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 306.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 4137276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).