4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol

C18H25NO2 — CID 106837442

IUPAC4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCC(O)C1CCN(Cc2ccc(C#CCCO)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-15(21)18-9-11-19(12-10-18)14-17-7-5-16(6-8-17)4-2-3-13-20/h5-8,15,18,20-21H,3,9-14H2,1H3
InChIKeyKZAQTNHFOXOVDF-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.01
Rot. Bonds4

About 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol

4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol (PubChem CID 106837442) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
PubChem CID106837442
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
SMILESCC(O)C1CCN(Cc2ccc(C#CCCO)cc2)CC1
InChIInChI=1S/C18H25NO2/c1-15(21)18-9-11-19(12-10-18)14-17-7-5-16(6-8-17)4-2-3-13-20/h5-8,15,18,20-21H,3,9-14H2,1H3
InChIKeyKZAQTNHFOXOVDF-UHFFFAOYSA-N
XLogP2.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol (CID 106837442) is 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol is CC(O)C1CCN(Cc2ccc(C#CCCO)cc2)CC1.
What is the InChIKey of 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is KZAQTNHFOXOVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-15(21)18-9-11-19(12-10-18)14-17-7-5-16(6-8-17)4-2-3-13-20/h5-8,15,18,20-21H,3,9-14H2,1H3.
What are the key properties of 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106837442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).