1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone

C16H13NO — CID 11470363

IUPAC1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C16H13NO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,17H2,1H3
InChIKeyHFMSZLCLBXYFOM-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.87
Rot. Bonds1

About 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone

1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone (PubChem CID 11470363) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
PubChem CID11470363
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1
InChIInChI=1S/C16H13NO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,17H2,1H3
InChIKeyHFMSZLCLBXYFOM-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
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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Related Compounds

1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-(4-aminophenyl)ethanone;N,N-diethylpropan-1-amine
CID 142186715
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
CID 135171701
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
N-acetyl-N-[4-[4-(4-aminophenyl)buta-1,3-diynyl]phenyl]acetamide
CID 140616487

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone (CID 11470363) is 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone is CC(=O)c1ccc(C#Cc2ccc(N)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone?
The InChIKey is HFMSZLCLBXYFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,17H2,1H3.
What are the key properties of 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone?
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone has a molecular weight of 235.29 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 11470363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).