4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide

C13H13BrClNO — CID 90548493

IUPAC4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17)
InChIKeyICAWQCVHZLIVHF-UHFFFAOYSA-N
MW314.61 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide

4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide (PubChem CID 90548493) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
PubChem CID90548493
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17)
InChIKeyICAWQCVHZLIVHF-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide 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-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The IUPAC name of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide (CID 90548493) is 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide.
What is the SMILES notation for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The canonical SMILES for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide is O=C(CCCBr)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
The InChIKey is ICAWQCVHZLIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c14-8-2-7-13(17)16-9-3-5-11-4-1-6-12(15)10-11/h1,4,6,10H,2,7-9H2,(H,16,17).
What are the key properties of 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide?
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide has a molecular weight of 314.61 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide is sourced from PubChem (CID 90548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).