2-bromo-N-(4-methoxybutyl)-2-methylpropanamide

C9H18BrNO2 — CID 82109835

IUPAC2-bromo-N-(4-methoxybutyl)-2-methylpropanamide
SMILESCOCCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C9H18BrNO2/c1-9(2,10)8(12)11-6-4-5-7-13-3/h4-7H2,1-3H3,(H,11,12)
InChIKeyXFPYYZKEWGDFPZ-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.70
Rot. Bonds6

About 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide

2-bromo-N-(4-methoxybutyl)-2-methylpropanamide (PubChem CID 82109835) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(4-methoxybutyl)-2-methylpropanamide
PubChem CID82109835
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name2-bromo-N-(4-methoxybutyl)-2-methylpropanamide
SMILESCOCCCCNC(=O)C(C)(C)Br
InChIInChI=1S/C9H18BrNO2/c1-9(2,10)8(12)11-6-4-5-7-13-3/h4-7H2,1-3H3,(H,11,12)
InChIKeyXFPYYZKEWGDFPZ-UHFFFAOYSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide (CID 82109835) is 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide is COCCCCNC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide?
The InChIKey is XFPYYZKEWGDFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,10)8(12)11-6-4-5-7-13-3/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide?
2-bromo-N-(4-methoxybutyl)-2-methylpropanamide has a molecular weight of 252.15 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methoxybutyl)-2-methylpropanamide is sourced from PubChem (CID 82109835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).