2-bromo-N,N-dioctylpropanamide

C19H38BrNO — CID 533074

IUPAC2-bromo-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(C)Br
InChIInChI=1S/C19H38BrNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJPHHIXAODKPZBJ-UHFFFAOYSA-N
MW376.42 g/mol
LogP6.32
Rot. Bonds15

About 2-bromo-N,N-dioctylpropanamide

2-bromo-N,N-dioctylpropanamide (PubChem CID 533074) has the molecular formula C19H38BrNO and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-bromo-N,N-dioctylpropanamide.

Molecular Properties

Compound Name2-bromo-N,N-dioctylpropanamide
PubChem CID533074
Molecular FormulaC19H38BrNO
Molecular Weight376.42 g/mol
Exact Mass375.21
IUPAC Name2-bromo-N,N-dioctylpropanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(C)Br
InChIInChI=1S/C19H38BrNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3
InChIKeyJPHHIXAODKPZBJ-UHFFFAOYSA-N
XLogP6.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.32
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-dioctylpropanamide?
The IUPAC name of 2-bromo-N,N-dioctylpropanamide (CID 533074) is 2-bromo-N,N-dioctylpropanamide.
What is the SMILES notation for 2-bromo-N,N-dioctylpropanamide?
The canonical SMILES for 2-bromo-N,N-dioctylpropanamide is CCCCCCCCN(CCCCCCCC)C(=O)C(C)Br.
What is the InChIKey of 2-bromo-N,N-dioctylpropanamide?
The InChIKey is JPHHIXAODKPZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38BrNO/c1-4-6-8-10-12-14-16-21(19(22)18(3)20)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3.
What are the key properties of 2-bromo-N,N-dioctylpropanamide?
2-bromo-N,N-dioctylpropanamide has a molecular weight of 376.42 g/mol, XLogP of 6.32, 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-dioctylpropanamide is sourced from PubChem (CID 533074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).