3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide

C11H12BrN3O — CID 75372887

IUPAC3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNc1ccc(Br)cn1
InChIInChI=1S/C11H12BrN3O/c1-2-6-14-11(16)5-7-13-10-4-3-9(12)8-15-10/h1,3-4,8H,5-7H2,(H,13,15)(H,14,16)
InChIKeyOAUYMEMXKZFCEH-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.40
Rot. Bonds5

About 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide

3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide (PubChem CID 75372887) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide
PubChem CID75372887
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)CCNc1ccc(Br)cn1
InChIInChI=1S/C11H12BrN3O/c1-2-6-14-11(16)5-7-13-10-4-3-9(12)8-15-10/h1,3-4,8H,5-7H2,(H,13,15)(H,14,16)
InChIKeyOAUYMEMXKZFCEH-UHFFFAOYSA-N
XLogP1.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide 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 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide (CID 75372887) is 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)CCNc1ccc(Br)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide?
The InChIKey is OAUYMEMXKZFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-2-6-14-11(16)5-7-13-10-4-3-9(12)8-15-10/h1,3-4,8H,5-7H2,(H,13,15)(H,14,16).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide?
3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide has a molecular weight of 282.14 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 75372887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).