1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol

C14H22NO3+ — CID 23937938

IUPAC1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
SMILESC[N+]1(CC(O)COc2ccccc2)CCOCC1
InChIInChI=1S/C14H22NO3/c1-15(7-9-17-10-8-15)11-13(16)12-18-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3/q+1
InChIKeyVABUOCDOCLOZGP-UHFFFAOYSA-N
MW252.33 g/mol
LogP0.90
Rot. Bonds5

About 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol

1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol (PubChem CID 23937938) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
PubChem CID23937938
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
SMILESC[N+]1(CC(O)COc2ccccc2)CCOCC1
InChIInChI=1S/C14H22NO3/c1-15(7-9-17-10-8-15)11-13(16)12-18-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3/q+1
InChIKeyVABUOCDOCLOZGP-UHFFFAOYSA-N
XLogP0.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 7165667
1-(4-bromophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 16807123
1-(2-fluorophenoxy)-3-(4-methylmorpholin-4-ium-4-yl)propan-2-ol
CID 4601663
1-[4-[2-hydroxy-3-(1-methylazepan-1-ium-1-yl)propoxy]phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol diiodide
CID 137321548
1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
CID 46785787
1-(1-butylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 23966850
1-(morpholin-4-ylamino)-3-phenoxypropan-2-ol
CID 83021932
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
1-(oxan-4-yl)-2-phenoxyethanol
CID 63936275
actinium;3-phenoxypropane-1,2-diol
CID 22981458

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol (CID 23937938) is 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol is C[N+]1(CC(O)COc2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol?
The InChIKey is VABUOCDOCLOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO3/c1-15(7-9-17-10-8-15)11-13(16)12-18-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3/q+1.
What are the key properties of 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol?
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol has a molecular weight of 252.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 23937938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).