2-bromo-N-butylbutanamide

C8H16BrNO — CID 25219707

IUPAC2-bromo-N-butylbutanamide
SMILESCCCCNC(=O)C(Br)CC
InChIInChI=1S/C8H16BrNO/c1-3-5-6-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHIIBXFFZNSTIGF-UHFFFAOYSA-N
MW222.13 g/mol
LogP2.08
Rot. Bonds5

About 2-bromo-N-butylbutanamide

2-bromo-N-butylbutanamide (PubChem CID 25219707) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 2-bromo-N-butylbutanamide.

Molecular Properties

Compound Name2-bromo-N-butylbutanamide
PubChem CID25219707
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name2-bromo-N-butylbutanamide
SMILESCCCCNC(=O)C(Br)CC
InChIInChI=1S/C8H16BrNO/c1-3-5-6-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyHIIBXFFZNSTIGF-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butylbutanamide?
The IUPAC name of 2-bromo-N-butylbutanamide (CID 25219707) is 2-bromo-N-butylbutanamide.
What is the SMILES notation for 2-bromo-N-butylbutanamide?
The canonical SMILES for 2-bromo-N-butylbutanamide is CCCCNC(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N-butylbutanamide?
The InChIKey is HIIBXFFZNSTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO/c1-3-5-6-10-8(11)7(9)4-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-bromo-N-butylbutanamide?
2-bromo-N-butylbutanamide has a molecular weight of 222.13 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butylbutanamide is sourced from PubChem (CID 25219707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).