2-bromo-N,N-diethylbutanediamide

C8H15BrN2O2 — CID 88774371

IUPAC2-bromo-N,N-diethylbutanediamide
SMILESCCN(CC)C(=O)C(Br)CC(N)=O
InChIInChI=1S/C8H15BrN2O2/c1-3-11(4-2)8(13)6(9)5-7(10)12/h6H,3-5H2,1-2H3,(H2,10,12)
InChIKeyLZMQCQWUGQBGIE-UHFFFAOYSA-N
MW251.12 g/mol
LogP0.49
Rot. Bonds5

About 2-bromo-N,N-diethylbutanediamide

2-bromo-N,N-diethylbutanediamide (PubChem CID 88774371) has the molecular formula C8H15BrN2O2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-bromo-N,N-diethylbutanediamide.

Molecular Properties

Compound Name2-bromo-N,N-diethylbutanediamide
PubChem CID88774371
Molecular FormulaC8H15BrN2O2
Molecular Weight251.12 g/mol
Exact Mass250.03
IUPAC Name2-bromo-N,N-diethylbutanediamide
SMILESCCN(CC)C(=O)C(Br)CC(N)=O
InChIInChI=1S/C8H15BrN2O2/c1-3-11(4-2)8(13)6(9)5-7(10)12/h6H,3-5H2,1-2H3,(H2,10,12)
InChIKeyLZMQCQWUGQBGIE-UHFFFAOYSA-N
XLogP0.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-diethylbutanediamide?
The IUPAC name of 2-bromo-N,N-diethylbutanediamide (CID 88774371) is 2-bromo-N,N-diethylbutanediamide.
What is the SMILES notation for 2-bromo-N,N-diethylbutanediamide?
The canonical SMILES for 2-bromo-N,N-diethylbutanediamide is CCN(CC)C(=O)C(Br)CC(N)=O.
What is the InChIKey of 2-bromo-N,N-diethylbutanediamide?
The InChIKey is LZMQCQWUGQBGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O2/c1-3-11(4-2)8(13)6(9)5-7(10)12/h6H,3-5H2,1-2H3,(H2,10,12).
What are the key properties of 2-bromo-N,N-diethylbutanediamide?
2-bromo-N,N-diethylbutanediamide has a molecular weight of 251.12 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-diethylbutanediamide is sourced from PubChem (CID 88774371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).