1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one

C15H28BrNO — CID 64998623

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(CC(CC)(CC)CBr)CC1
InChIInChI=1S/C15H28BrNO/c1-4-13-7-8-14(18)17(10-9-13)12-15(5-2,6-3)11-16/h13H,4-12H2,1-3H3
InChIKeyGJYKMGKUJVGKQS-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.23
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one

1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one (PubChem CID 64998623) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one
PubChem CID64998623
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(CC(CC)(CC)CBr)CC1
InChIInChI=1S/C15H28BrNO/c1-4-13-7-8-14(18)17(10-9-13)12-15(5-2,6-3)11-16/h13H,4-12H2,1-3H3
InChIKeyGJYKMGKUJVGKQS-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one (CID 64998623) is 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one is CCC1CCC(=O)N(CC(CC)(CC)CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one?
The InChIKey is GJYKMGKUJVGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-4-13-7-8-14(18)17(10-9-13)12-15(5-2,6-3)11-16/h13H,4-12H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one?
1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one has a molecular weight of 318.30 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-5-ethylazepan-2-one is sourced from PubChem (CID 64998623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).