2-bromo-N-but-3-yn-2-yl-3-methylbutanamide

C9H14BrNO — CID 114415729

IUPAC2-bromo-N-but-3-yn-2-yl-3-methylbutanamide
SMILESC#CC(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C9H14BrNO/c1-5-7(4)11-9(12)8(10)6(2)3/h1,6-8H,2-4H3,(H,11,12)
InChIKeyQMPNZYKJVSRJPZ-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.54
Rot. Bonds3

About 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide

2-bromo-N-but-3-yn-2-yl-3-methylbutanamide (PubChem CID 114415729) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-but-3-yn-2-yl-3-methylbutanamide
PubChem CID114415729
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-bromo-N-but-3-yn-2-yl-3-methylbutanamide
SMILESC#CC(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C9H14BrNO/c1-5-7(4)11-9(12)8(10)6(2)3/h1,6-8H,2-4H3,(H,11,12)
InChIKeyQMPNZYKJVSRJPZ-UHFFFAOYSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.54
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'}

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Related Compounds

N-but-3-yn-2-yl-2-hydroxypropanamide
CID 126994434
(2R)-2-amino-N-but-3-yn-2-yl-3-methylbutanamide
CID 104921675
2-amino-N-but-3-yn-2-ylpropanamide
CID 114417070
N-but-3-yn-2-yl-2,2-difluoroacetamide
CID 103514717
N-but-3-yn-2-yl-2-(methylamino)propanamide
CID 114417110
1-but-3-yn-2-yl-3-(3-methylbutan-2-yl)urea
CID 130891248
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbutanamide
CID 79248858
(2R)-2-amino-N-but-3-yn-2-yl-4-methylpentanamide
CID 104921655
2-bromo-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 43578902
3-amino-N-but-3-yn-2-yl-2,2,3-trimethylbutanamide
CID 114417192
N-but-3-yn-2-yl-2,2,2-trifluoroacetamide
CID 14025442
N,N'-bis(but-3-yn-2-yl)decanediamide
CID 142746556

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide?
The IUPAC name of 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide (CID 114415729) is 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide is C#CC(C)NC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide?
The InChIKey is QMPNZYKJVSRJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-5-7(4)11-9(12)8(10)6(2)3/h1,6-8H,2-4H3,(H,11,12).
What are the key properties of 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide?
2-bromo-N-but-3-yn-2-yl-3-methylbutanamide has a molecular weight of 232.12 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-3-yn-2-yl-3-methylbutanamide is sourced from PubChem (CID 114415729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).