4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol

C15H14N2O — CID 54587763

IUPAC4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol
SMILESNc1ccnc(-c2cccc(C#CCCO)c2)c1
InChIInChI=1S/C15H14N2O/c16-14-7-8-17-15(11-14)13-6-3-5-12(10-13)4-1-2-9-18/h3,5-8,10-11,18H,2,9H2,(H2,16,17)
InChIKeyFORDSOYHQBFBOM-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.06
Rot. Bonds2

About 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol

4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol (PubChem CID 54587763) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol
PubChem CID54587763
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol
SMILESNc1ccnc(-c2cccc(C#CCCO)c2)c1
InChIInChI=1S/C15H14N2O/c16-14-7-8-17-15(11-14)13-6-3-5-12(10-13)4-1-2-9-18/h3,5-8,10-11,18H,2,9H2,(H2,16,17)
InChIKeyFORDSOYHQBFBOM-UHFFFAOYSA-N
XLogP2.06
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.06
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-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol (CID 54587763) is 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol is Nc1ccnc(-c2cccc(C#CCCO)c2)c1.
What is the InChIKey of 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol?
The InChIKey is FORDSOYHQBFBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c16-14-7-8-17-15(11-14)13-6-3-5-12(10-13)4-1-2-9-18/h3,5-8,10-11,18H,2,9H2,(H2,16,17).
What are the key properties of 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol?
4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-2-pyridinyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54587763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).