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

C14H26BrNO — CID 64998677

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one
SMILESCCC(CC)(CBr)CN1CCC(C)CCC1=O
InChIInChI=1S/C14H26BrNO/c1-4-14(5-2,10-15)11-16-9-8-12(3)6-7-13(16)17/h12H,4-11H2,1-3H3
InChIKeyJLWKLFAKQJONQW-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.84
Rot. Bonds5

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

1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one (PubChem CID 64998677) has the molecular formula C14H26BrNO and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one
PubChem CID64998677
Molecular FormulaC14H26BrNO
Molecular Weight304.27 g/mol
Exact Mass303.12
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one
SMILESCCC(CC)(CBr)CN1CCC(C)CCC1=O
InChIInChI=1S/C14H26BrNO/c1-4-14(5-2,10-15)11-16-9-8-12(3)6-7-13(16)17/h12H,4-11H2,1-3H3
InChIKeyJLWKLFAKQJONQW-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.84
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-methylazepan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one (CID 64998677) is 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one is CCC(CC)(CBr)CN1CCC(C)CCC1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one?
The InChIKey is JLWKLFAKQJONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO/c1-4-14(5-2,10-15)11-16-9-8-12(3)6-7-13(16)17/h12H,4-11H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one?
1-[2-(bromomethyl)-2-ethylbutyl]-5-methylazepan-2-one has a molecular weight of 304.27 g/mol, XLogP of 3.84, 5 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-methylazepan-2-one is sourced from PubChem (CID 64998677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).