2-bromo-N,N-dioctylacetamide

C18H36BrNO — CID 532882

IUPAC2-bromo-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CBr
InChIInChI=1S/C18H36BrNO/c1-3-5-7-9-11-13-15-20(18(21)17-19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyXEFDAMQSIJLBRD-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.93
Rot. Bonds15

About 2-bromo-N,N-dioctylacetamide

2-bromo-N,N-dioctylacetamide (PubChem CID 532882) has the molecular formula C18H36BrNO and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-bromo-N,N-dioctylacetamide.

Molecular Properties

Compound Name2-bromo-N,N-dioctylacetamide
PubChem CID532882
Molecular FormulaC18H36BrNO
Molecular Weight362.40 g/mol
Exact Mass361.20
IUPAC Name2-bromo-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CBr
InChIInChI=1S/C18H36BrNO/c1-3-5-7-9-11-13-15-20(18(21)17-19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyXEFDAMQSIJLBRD-UHFFFAOYSA-N
XLogP5.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.93
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dioctylacetamide?
The IUPAC name of 2-bromo-N,N-dioctylacetamide (CID 532882) is 2-bromo-N,N-dioctylacetamide.
What is the SMILES notation for 2-bromo-N,N-dioctylacetamide?
The canonical SMILES for 2-bromo-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)CBr.
What is the InChIKey of 2-bromo-N,N-dioctylacetamide?
The InChIKey is XEFDAMQSIJLBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36BrNO/c1-3-5-7-9-11-13-15-20(18(21)17-19)16-14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 2-bromo-N,N-dioctylacetamide?
2-bromo-N,N-dioctylacetamide has a molecular weight of 362.40 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dioctylacetamide is sourced from PubChem (CID 532882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).