4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol

C17H23NO3 — CID 81208141

IUPAC4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCC1COC(CO)CN1Cc1ccccc1C#CCCO
InChIInChI=1S/C17H23NO3/c1-14-13-21-17(12-20)11-18(14)10-16-8-3-2-6-15(16)7-4-5-9-19/h2-3,6,8,14,17,19-20H,5,9-13H2,1H3
InChIKeyQEVWYLOHVVHRFD-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.00
Rot. Bonds4

About 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol

4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 81208141) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID81208141
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCC1COC(CO)CN1Cc1ccccc1C#CCCO
InChIInChI=1S/C17H23NO3/c1-14-13-21-17(12-20)11-18(14)10-16-8-3-2-6-15(16)7-4-5-9-19/h2-3,6,8,14,17,19-20H,5,9-13H2,1H3
InChIKeyQEVWYLOHVVHRFD-UHFFFAOYSA-N
XLogP1.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol (CID 81208141) is 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol is CC1COC(CO)CN1Cc1ccccc1C#CCCO.
What is the InChIKey of 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is QEVWYLOHVVHRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-14-13-21-17(12-20)11-18(14)10-16-8-3-2-6-15(16)7-4-5-9-19/h2-3,6,8,14,17,19-20H,5,9-13H2,1H3.
What are the key properties of 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol?
4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 289.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 81208141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).