2-bromo-N,N-bis(prop-2-ynyl)butanamide

C10H12BrNO — CID 163668178

IUPAC2-bromo-N,N-bis(prop-2-ynyl)butanamide
SMILESC#CCN(CC#C)C(=O)C(Br)CC
InChIInChI=1S/C10H12BrNO/c1-4-7-12(8-5-2)10(13)9(11)6-3/h1-2,9H,6-8H2,3H3
InChIKeyJAGFOSLZCGCJRH-UHFFFAOYSA-N
MW242.12 g/mol
LogP1.25
Rot. Bonds4

About 2-bromo-N,N-bis(prop-2-ynyl)butanamide

2-bromo-N,N-bis(prop-2-ynyl)butanamide (PubChem CID 163668178) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-bromo-N,N-bis(prop-2-ynyl)butanamide.

Molecular Properties

Compound Name2-bromo-N,N-bis(prop-2-ynyl)butanamide
PubChem CID163668178
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name2-bromo-N,N-bis(prop-2-ynyl)butanamide
SMILESC#CCN(CC#C)C(=O)C(Br)CC
InChIInChI=1S/C10H12BrNO/c1-4-7-12(8-5-2)10(13)9(11)6-3/h1-2,9H,6-8H2,3H3
InChIKeyJAGFOSLZCGCJRH-UHFFFAOYSA-N
XLogP1.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(prop-2-ynyl)butanamide?
The IUPAC name of 2-bromo-N,N-bis(prop-2-ynyl)butanamide (CID 163668178) is 2-bromo-N,N-bis(prop-2-ynyl)butanamide.
What is the SMILES notation for 2-bromo-N,N-bis(prop-2-ynyl)butanamide?
The canonical SMILES for 2-bromo-N,N-bis(prop-2-ynyl)butanamide is C#CCN(CC#C)C(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N,N-bis(prop-2-ynyl)butanamide?
The InChIKey is JAGFOSLZCGCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-4-7-12(8-5-2)10(13)9(11)6-3/h1-2,9H,6-8H2,3H3.
What are the key properties of 2-bromo-N,N-bis(prop-2-ynyl)butanamide?
2-bromo-N,N-bis(prop-2-ynyl)butanamide has a molecular weight of 242.12 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(prop-2-ynyl)butanamide is sourced from PubChem (CID 163668178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).