N-(4-bromobutan-2-yl)acetamide

C6H12BrNO — CID 83179388

IUPACN-(4-bromobutan-2-yl)acetamide
SMILESCC(=O)NC(C)CCBr
InChIInChI=1S/C6H12BrNO/c1-5(3-4-7)8-6(2)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyYVTGVTYNHXWPCR-UHFFFAOYSA-N
MW194.07 g/mol
LogP1.30
Rot. Bonds3

About N-(4-bromobutan-2-yl)acetamide

N-(4-bromobutan-2-yl)acetamide (PubChem CID 83179388) has the molecular formula C6H12BrNO and a molecular weight of 194.07 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)acetamide
PubChem CID83179388
Molecular FormulaC6H12BrNO
Molecular Weight194.07 g/mol
Exact Mass193.01
IUPAC NameN-(4-bromobutan-2-yl)acetamide
SMILESCC(=O)NC(C)CCBr
InChIInChI=1S/C6H12BrNO/c1-5(3-4-7)8-6(2)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyYVTGVTYNHXWPCR-UHFFFAOYSA-N
XLogP1.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutan-2-yl)acetamide
CID 20609978
N-(4-aminobutan-2-yl)acetamide;ethane;molecular hydrogen
CID 153349361
N-(3-acetamidobutyl)acetamide
CID 118918333
N-hexan-2-ylacetamide;methane
CID 161054772
N-(4-bromobutan-2-yl)-2-propan-2-yloxyacetamide
CID 112604224
N-[(2R)-1-(methylamino)propan-2-yl]acetamide
CID 88935703
N-[5-(dimethylamino)hexan-2-yl]acetamide
CID 59721263
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide
CID 144674968
ethane;N-(1-ethoxypropan-2-yl)acetamide;methanol
CID 156707108
N-(1-acetamido-2-methylpropyl)acetamide
CID 14691990
N-[(2R)-1-cyanopropan-2-yl]acetamide
CID 55299754
(3R)-3-acetamido-N-methylbutanamide
CID 87931486

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)acetamide?
The IUPAC name of N-(4-bromobutan-2-yl)acetamide (CID 83179388) is N-(4-bromobutan-2-yl)acetamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)acetamide?
The canonical SMILES for N-(4-bromobutan-2-yl)acetamide is CC(=O)NC(C)CCBr.
What is the InChIKey of N-(4-bromobutan-2-yl)acetamide?
The InChIKey is YVTGVTYNHXWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO/c1-5(3-4-7)8-6(2)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of N-(4-bromobutan-2-yl)acetamide?
N-(4-bromobutan-2-yl)acetamide has a molecular weight of 194.07 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)acetamide is sourced from PubChem (CID 83179388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).