5-amino-2-(4-phenylbuta-1,3-diynyl)phenol

C16H11NO — CID 171352362

IUPAC5-amino-2-(4-phenylbuta-1,3-diynyl)phenol
SMILESNc1ccc(C#CC#Cc2ccccc2)c(O)c1
InChIInChI=1S/C16H11NO/c17-15-11-10-14(16(18)12-15)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,18H,17H2
InChIKeyNHMMOZMRZOLFGT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.38
Rot. Bonds

About 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol

5-amino-2-(4-phenylbuta-1,3-diynyl)phenol (PubChem CID 171352362) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol.

Molecular Properties

Compound Name5-amino-2-(4-phenylbuta-1,3-diynyl)phenol
PubChem CID171352362
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name5-amino-2-(4-phenylbuta-1,3-diynyl)phenol
SMILESNc1ccc(C#CC#Cc2ccccc2)c(O)c1
InChIInChI=1S/C16H11NO/c17-15-11-10-14(16(18)12-15)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,18H,17H2
InChIKeyNHMMOZMRZOLFGT-UHFFFAOYSA-N
XLogP2.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol?
The IUPAC name of 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol (CID 171352362) is 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol.
What is the SMILES notation for 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol?
The canonical SMILES for 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol is Nc1ccc(C#CC#Cc2ccccc2)c(O)c1.
What is the InChIKey of 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol?
The InChIKey is NHMMOZMRZOLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c17-15-11-10-14(16(18)12-15)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,18H,17H2.
What are the key properties of 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol?
5-amino-2-(4-phenylbuta-1,3-diynyl)phenol has a molecular weight of 233.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-phenylbuta-1,3-diynyl)phenol is sourced from PubChem (CID 171352362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).