1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one

C16H22BrNO2 — CID 65284195

IUPAC1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)10-11-20-14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3
InChIKeyRCRGZQDQJFCTMU-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.87
Rot. Bonds4

About 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one

1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one (PubChem CID 65284195) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one
PubChem CID65284195
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)10-11-20-14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3
InChIKeyRCRGZQDQJFCTMU-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43365814
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1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one (CID 65284195) is 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(CCOc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one?
The InChIKey is RCRGZQDQJFCTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)10-11-20-14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one?
1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one has a molecular weight of 340.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).