2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol

C17H18N2O — CID 54582827

IUPAC2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol
SMILESCc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)n1
InChIInChI=1S/C17H18N2O/c1-13-5-4-6-16(18-13)19-15-9-7-14(8-10-15)11-12-17(2,3)20/h4-10,20H,1-3H3,(H,18,19)
InChIKeyKCYPEQGZOUORMP-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.26
Rot. Bonds2

About 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol

2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol (PubChem CID 54582827) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol
PubChem CID54582827
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol
SMILESCc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)n1
InChIInChI=1S/C17H18N2O/c1-13-5-4-6-16(18-13)19-15-9-7-14(8-10-15)11-12-17(2,3)20/h4-10,20H,1-3H3,(H,18,19)
InChIKeyKCYPEQGZOUORMP-UHFFFAOYSA-N
XLogP3.26
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.26
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 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol (CID 54582827) is 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol is Cc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)n1.
What is the InChIKey of 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol?
The InChIKey is KCYPEQGZOUORMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-5-4-6-16(18-13)19-15-9-7-14(8-10-15)11-12-17(2,3)20/h4-10,20H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol?
2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol has a molecular weight of 266.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(6-methyl-2-pyridinyl)amino]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 54582827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).