5-bromo-N,N-dioctylpentanamide

C21H42BrNO — CID 532971

IUPAC5-bromo-N,N-dioctylpentanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCCBr
InChIInChI=1S/C21H42BrNO/c1-3-5-7-9-11-15-19-23(21(24)17-13-14-18-22)20-16-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyYIOIJYTYHHPOHU-UHFFFAOYSA-N
MW404.48 g/mol
LogP7.10
Rot. Bonds18

About 5-bromo-N,N-dioctylpentanamide

5-bromo-N,N-dioctylpentanamide (PubChem CID 532971) has the molecular formula C21H42BrNO and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-bromo-N,N-dioctylpentanamide.

Molecular Properties

Compound Name5-bromo-N,N-dioctylpentanamide
PubChem CID532971
Molecular FormulaC21H42BrNO
Molecular Weight404.48 g/mol
Exact Mass403.24
IUPAC Name5-bromo-N,N-dioctylpentanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCCBr
InChIInChI=1S/C21H42BrNO/c1-3-5-7-9-11-15-19-23(21(24)17-13-14-18-22)20-16-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyYIOIJYTYHHPOHU-UHFFFAOYSA-N
XLogP7.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 57.10
H-Bond Donors ≤ 50
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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Related Compounds

N,N-Diethyldodecanamide
CID 18783
N,N-Dibutyldodecanamide
CID 219313
N,N-dibutyldecanamide
CID 304086
N,N-Dipropyldecanamide
CID 90658
N,N-Diethyloctadecanamide
CID 575487
N,N-Dibutyloctanamide
CID 93627
Octanamide, N,N-dihexyl-
CID 533135
N,N-dibutylnonanamide
CID 304140
N,N-Diethylhexadecan-1-amide
CID 93626
N,N-diethyltetradecanamide
CID 304122
N,N-dibutylhexadecanamide
CID 304123
Bromoacetamide, N,N-dioctyl-
CID 532882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-dioctylpentanamide?
The IUPAC name of 5-bromo-N,N-dioctylpentanamide (CID 532971) is 5-bromo-N,N-dioctylpentanamide.
What is the SMILES notation for 5-bromo-N,N-dioctylpentanamide?
The canonical SMILES for 5-bromo-N,N-dioctylpentanamide is CCCCCCCCN(CCCCCCCC)C(=O)CCCCBr.
What is the InChIKey of 5-bromo-N,N-dioctylpentanamide?
The InChIKey is YIOIJYTYHHPOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42BrNO/c1-3-5-7-9-11-15-19-23(21(24)17-13-14-18-22)20-16-12-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 5-bromo-N,N-dioctylpentanamide?
5-bromo-N,N-dioctylpentanamide has a molecular weight of 404.48 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-dioctylpentanamide is sourced from PubChem (CID 532971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).