2-bromo-N-heptyl-N-octylpropanamide

C18H36BrNO — CID 533073

IUPAC2-bromo-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)C(C)Br
InChIInChI=1S/C18H36BrNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyAKYXBWMBRGAFJW-UHFFFAOYSA-N
MW362.40 g/mol
LogP5.93
Rot. Bonds14

About 2-bromo-N-heptyl-N-octylpropanamide

2-bromo-N-heptyl-N-octylpropanamide (PubChem CID 533073) has the molecular formula C18H36BrNO and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-bromo-N-heptyl-N-octylpropanamide.

Molecular Properties

Compound Name2-bromo-N-heptyl-N-octylpropanamide
PubChem CID533073
Molecular FormulaC18H36BrNO
Molecular Weight362.40 g/mol
Exact Mass361.20
IUPAC Name2-bromo-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)C(C)Br
InChIInChI=1S/C18H36BrNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyAKYXBWMBRGAFJW-UHFFFAOYSA-N
XLogP5.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
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-heptyl-N-octylpropanamide?
The IUPAC name of 2-bromo-N-heptyl-N-octylpropanamide (CID 533073) is 2-bromo-N-heptyl-N-octylpropanamide.
What is the SMILES notation for 2-bromo-N-heptyl-N-octylpropanamide?
The canonical SMILES for 2-bromo-N-heptyl-N-octylpropanamide is CCCCCCCCN(CCCCCCC)C(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-heptyl-N-octylpropanamide?
The InChIKey is AKYXBWMBRGAFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36BrNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 2-bromo-N-heptyl-N-octylpropanamide?
2-bromo-N-heptyl-N-octylpropanamide has a molecular weight of 362.40 g/mol, XLogP of 5.93, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-heptyl-N-octylpropanamide is sourced from PubChem (CID 533073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).