2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide

C8H16BrNO3 — CID 82714895

IUPAC2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide
SMILESCOCCONC(=O)C(Br)C(C)C
InChIInChI=1S/C8H16BrNO3/c1-6(2)7(9)8(11)10-13-5-4-12-3/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyKSIKWJSJFBCXGV-UHFFFAOYSA-N
MW254.12 g/mol
LogP1.10
Rot. Bonds6

About 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide

2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide (PubChem CID 82714895) has the molecular formula C8H16BrNO3 and a molecular weight of 254.12 g/mol. Its IUPAC name is 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide
PubChem CID82714895
Molecular FormulaC8H16BrNO3
Molecular Weight254.12 g/mol
Exact Mass253.03
IUPAC Name2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide
SMILESCOCCONC(=O)C(Br)C(C)C
InChIInChI=1S/C8H16BrNO3/c1-6(2)7(9)8(11)10-13-5-4-12-3/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyKSIKWJSJFBCXGV-UHFFFAOYSA-N
XLogP1.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide (CID 82714895) is 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide is COCCONC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide?
The InChIKey is KSIKWJSJFBCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3/c1-6(2)7(9)8(11)10-13-5-4-12-3/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide?
2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide has a molecular weight of 254.12 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methoxyethoxy)-3-methylbutanamide is sourced from PubChem (CID 82714895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).