1-(4-aminophenyl)hex-5-yn-3-one

C12H13NO — CID 116605362

IUPAC1-(4-aminophenyl)hex-5-yn-3-one
SMILESC#CCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H13NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h1,4-5,7-8H,3,6,9,13H2
InChIKeyDOIOZHBXXHTJIC-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.79
Rot. Bonds4

About 1-(4-aminophenyl)hex-5-yn-3-one

1-(4-aminophenyl)hex-5-yn-3-one (PubChem CID 116605362) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(4-aminophenyl)hex-5-yn-3-one.

Molecular Properties

Compound Name1-(4-aminophenyl)hex-5-yn-3-one
PubChem CID116605362
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(4-aminophenyl)hex-5-yn-3-one
SMILESC#CCC(=O)CCc1ccc(N)cc1
InChIInChI=1S/C12H13NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h1,4-5,7-8H,3,6,9,13H2
InChIKeyDOIOZHBXXHTJIC-UHFFFAOYSA-N
XLogP1.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-aminophenyl)hex-5-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
3-(4-aminophenyl)-1-cyclopropylpropan-1-one
CID 115605902
1-(4-aminophenyl)nonan-3-one
CID 116605500
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
CID 160735036
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
CID 116605403
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)hex-5-yn-3-one?
The IUPAC name of 1-(4-aminophenyl)hex-5-yn-3-one (CID 116605362) is 1-(4-aminophenyl)hex-5-yn-3-one.
What is the SMILES notation for 1-(4-aminophenyl)hex-5-yn-3-one?
The canonical SMILES for 1-(4-aminophenyl)hex-5-yn-3-one is C#CCC(=O)CCc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)hex-5-yn-3-one?
The InChIKey is DOIOZHBXXHTJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10/h1,4-5,7-8H,3,6,9,13H2.
What are the key properties of 1-(4-aminophenyl)hex-5-yn-3-one?
1-(4-aminophenyl)hex-5-yn-3-one has a molecular weight of 187.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)hex-5-yn-3-one is sourced from PubChem (CID 116605362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).