4-(but-2-ynylamino)benzamide

C11H12N2O — CID 62311340

IUPAC4-(but-2-ynylamino)benzamide
SMILESCC#CCNc1ccc(C(N)=O)cc1
InChIInChI=1S/C11H12N2O/c1-2-3-8-13-10-6-4-9(5-7-10)11(12)14/h4-7,13H,8H2,1H3,(H2,12,14)
InChIKeyRHVYDEZMOQNVHY-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.22
Rot. Bonds3

About 4-(but-2-ynylamino)benzamide

4-(but-2-ynylamino)benzamide (PubChem CID 62311340) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(but-2-ynylamino)benzamide.

Molecular Properties

Compound Name4-(but-2-ynylamino)benzamide
PubChem CID62311340
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-(but-2-ynylamino)benzamide
SMILESCC#CCNc1ccc(C(N)=O)cc1
InChIInChI=1S/C11H12N2O/c1-2-3-8-13-10-6-4-9(5-7-10)11(12)14/h4-7,13H,8H2,1H3,(H2,12,14)
InChIKeyRHVYDEZMOQNVHY-UHFFFAOYSA-N
XLogP1.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(pent-3-ynylamino)methyl]benzamide
CID 116642949
4-[(2-amino-3-hydroxybutyl)amino]benzamide
CID 64541293
4-(4-aminobutylamino)benzamide
CID 117097342
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
4-(2-methylpentylamino)benzamide
CID 43201058
4-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzamide
CID 81412295
4-[[4-(methylcarbamoyl)anilino]methyl]benzamide
CID 43232718
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]benzamide
CID 104561439
4-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 37474850
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
4-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]benzamide
CID 60876825
4-(cyclobutylmethylamino)benzamide
CID 65459398

Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynylamino)benzamide?
The IUPAC name of 4-(but-2-ynylamino)benzamide (CID 62311340) is 4-(but-2-ynylamino)benzamide.
What is the SMILES notation for 4-(but-2-ynylamino)benzamide?
The canonical SMILES for 4-(but-2-ynylamino)benzamide is CC#CCNc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(but-2-ynylamino)benzamide?
The InChIKey is RHVYDEZMOQNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-3-8-13-10-6-4-9(5-7-10)11(12)14/h4-7,13H,8H2,1H3,(H2,12,14).
What are the key properties of 4-(but-2-ynylamino)benzamide?
4-(but-2-ynylamino)benzamide has a molecular weight of 188.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynylamino)benzamide is sourced from PubChem (CID 62311340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).