4-(dibutylamino)but-2-ynyl benzoate

C19H27NO2 — CID 3076203

IUPAC4-(dibutylamino)but-2-ynyl benzoate
SMILESCCCCN(CC#CCOC(=O)c1ccccc1)CCCC
InChIInChI=1S/C19H27NO2/c1-3-5-14-20(15-6-4-2)16-10-11-17-22-19(21)18-12-8-7-9-13-18/h7-9,12-13H,3-6,14-17H2,1-2H3
InChIKeyHJYCEYNFIACZND-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.75
Rot. Bonds9

About 4-(dibutylamino)but-2-ynyl benzoate

4-(dibutylamino)but-2-ynyl benzoate (PubChem CID 3076203) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(dibutylamino)but-2-ynyl benzoate.

Molecular Properties

Compound Name4-(dibutylamino)but-2-ynyl benzoate
PubChem CID3076203
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-(dibutylamino)but-2-ynyl benzoate
SMILESCCCCN(CC#CCOC(=O)c1ccccc1)CCCC
InChIInChI=1S/C19H27NO2/c1-3-5-14-20(15-6-4-2)16-10-11-17-22-19(21)18-12-8-7-9-13-18/h7-9,12-13H,3-6,14-17H2,1-2H3
InChIKeyHJYCEYNFIACZND-UHFFFAOYSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(dibutylamino)but-2-ynyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)but-2-ynyl benzoate?
The IUPAC name of 4-(dibutylamino)but-2-ynyl benzoate (CID 3076203) is 4-(dibutylamino)but-2-ynyl benzoate.
What is the SMILES notation for 4-(dibutylamino)but-2-ynyl benzoate?
The canonical SMILES for 4-(dibutylamino)but-2-ynyl benzoate is CCCCN(CC#CCOC(=O)c1ccccc1)CCCC.
What is the InChIKey of 4-(dibutylamino)but-2-ynyl benzoate?
The InChIKey is HJYCEYNFIACZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-3-5-14-20(15-6-4-2)16-10-11-17-22-19(21)18-12-8-7-9-13-18/h7-9,12-13H,3-6,14-17H2,1-2H3.
What are the key properties of 4-(dibutylamino)but-2-ynyl benzoate?
4-(dibutylamino)but-2-ynyl benzoate has a molecular weight of 301.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)but-2-ynyl benzoate is sourced from PubChem (CID 3076203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).