4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol

C18H19NO2 — CID 102878083

IUPAC4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cncc(COc2ccc(C#CCCO)cc2C)c1
InChIInChI=1S/C18H19NO2/c1-14-9-17(12-19-11-14)13-21-18-7-6-16(10-15(18)2)5-3-4-8-20/h6-7,9-12,20H,4,8,13H2,1-2H3
InChIKeyIBYQETKPMNPVLM-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.01
Rot. Bonds4

About 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol

4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 102878083) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID102878083
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cncc(COc2ccc(C#CCCO)cc2C)c1
InChIInChI=1S/C18H19NO2/c1-14-9-17(12-19-11-14)13-21-18-7-6-16(10-15(18)2)5-3-4-8-20/h6-7,9-12,20H,4,8,13H2,1-2H3
InChIKeyIBYQETKPMNPVLM-UHFFFAOYSA-N
XLogP3.01
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol (CID 102878083) is 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol is Cc1cncc(COc2ccc(C#CCCO)cc2C)c1.
What is the InChIKey of 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is IBYQETKPMNPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-9-17(12-19-11-14)13-21-18-7-6-16(10-15(18)2)5-3-4-8-20/h6-7,9-12,20H,4,8,13H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol?
4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 281.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 102878083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).