2-bromo-N,N-dimethylbutanamide

C6H12BrNO — CID 3016061

IUPAC2-bromo-N,N-dimethylbutanamide
SMILESCCC(Br)C(=O)N(C)C
InChIInChI=1S/C6H12BrNO/c1-4-5(7)6(9)8(2)3/h5H,4H2,1-3H3
InChIKeyNNWWOIPEHSLORU-UHFFFAOYSA-N
MW194.07 g/mol
LogP1.25
Rot. Bonds2

About 2-bromo-N,N-dimethylbutanamide

2-bromo-N,N-dimethylbutanamide (PubChem CID 3016061) has the molecular formula C6H12BrNO and a molecular weight of 194.07 g/mol. Its IUPAC name is 2-bromo-N,N-dimethylbutanamide.

Molecular Properties

Compound Name2-bromo-N,N-dimethylbutanamide
PubChem CID3016061
Molecular FormulaC6H12BrNO
Molecular Weight194.07 g/mol
Exact Mass193.01
IUPAC Name2-bromo-N,N-dimethylbutanamide
SMILESCCC(Br)C(=O)N(C)C
InChIInChI=1S/C6H12BrNO/c1-4-5(7)6(9)8(2)3/h5H,4H2,1-3H3
InChIKeyNNWWOIPEHSLORU-UHFFFAOYSA-N
XLogP1.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dimethylbutanamide?
The IUPAC name of 2-bromo-N,N-dimethylbutanamide (CID 3016061) is 2-bromo-N,N-dimethylbutanamide.
What is the SMILES notation for 2-bromo-N,N-dimethylbutanamide?
The canonical SMILES for 2-bromo-N,N-dimethylbutanamide is CCC(Br)C(=O)N(C)C.
What is the InChIKey of 2-bromo-N,N-dimethylbutanamide?
The InChIKey is NNWWOIPEHSLORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO/c1-4-5(7)6(9)8(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-bromo-N,N-dimethylbutanamide?
2-bromo-N,N-dimethylbutanamide has a molecular weight of 194.07 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethylbutanamide is sourced from PubChem (CID 3016061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).