4-bromo-N-heptylbutanamide

C11H22BrNO — CID 141176667

IUPAC4-bromo-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCBr
InChIInChI=1S/C11H22BrNO/c1-2-3-4-5-6-10-13-11(14)8-7-9-12/h2-10H2,1H3,(H,13,14)
InChIKeyLAXOBZBVUNKWTK-UHFFFAOYSA-N
MW264.21 g/mol
LogP3.25
Rot. Bonds9

About 4-bromo-N-heptylbutanamide

4-bromo-N-heptylbutanamide (PubChem CID 141176667) has the molecular formula C11H22BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 4-bromo-N-heptylbutanamide.

Molecular Properties

Compound Name4-bromo-N-heptylbutanamide
PubChem CID141176667
Molecular FormulaC11H22BrNO
Molecular Weight264.21 g/mol
Exact Mass263.09
IUPAC Name4-bromo-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCBr
InChIInChI=1S/C11H22BrNO/c1-2-3-4-5-6-10-13-11(14)8-7-9-12/h2-10H2,1H3,(H,13,14)
InChIKeyLAXOBZBVUNKWTK-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 53.25
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 4-bromo-N-heptylbutanamide?
The IUPAC name of 4-bromo-N-heptylbutanamide (CID 141176667) is 4-bromo-N-heptylbutanamide.
What is the SMILES notation for 4-bromo-N-heptylbutanamide?
The canonical SMILES for 4-bromo-N-heptylbutanamide is CCCCCCCNC(=O)CCCBr.
What is the InChIKey of 4-bromo-N-heptylbutanamide?
The InChIKey is LAXOBZBVUNKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO/c1-2-3-4-5-6-10-13-11(14)8-7-9-12/h2-10H2,1H3,(H,13,14).
What are the key properties of 4-bromo-N-heptylbutanamide?
4-bromo-N-heptylbutanamide has a molecular weight of 264.21 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptylbutanamide is sourced from PubChem (CID 141176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).