2-(2-bromophenyl)-2-ethylazepane

C14H20BrN — CID 115059389

IUPAC2-(2-bromophenyl)-2-ethylazepane
SMILESCCC1(c2ccccc2Br)CCCCCN1
InChIInChI=1S/C14H20BrN/c1-2-14(10-6-3-7-11-16-14)12-8-4-5-9-13(12)15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3
InChIKeyVYRCKYBKGQKZFA-UHFFFAOYSA-N
MW282.22 g/mol
LogP4.22
Rot. Bonds2

About 2-(2-bromophenyl)-2-ethylazepane

2-(2-bromophenyl)-2-ethylazepane (PubChem CID 115059389) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-ethylazepane.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-ethylazepane
PubChem CID115059389
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name2-(2-bromophenyl)-2-ethylazepane
SMILESCCC1(c2ccccc2Br)CCCCCN1
InChIInChI=1S/C14H20BrN/c1-2-14(10-6-3-7-11-16-14)12-8-4-5-9-13(12)15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3
InChIKeyVYRCKYBKGQKZFA-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-ethylazepane?
The IUPAC name of 2-(2-bromophenyl)-2-ethylazepane (CID 115059389) is 2-(2-bromophenyl)-2-ethylazepane.
What is the SMILES notation for 2-(2-bromophenyl)-2-ethylazepane?
The canonical SMILES for 2-(2-bromophenyl)-2-ethylazepane is CCC1(c2ccccc2Br)CCCCCN1.
What is the InChIKey of 2-(2-bromophenyl)-2-ethylazepane?
The InChIKey is VYRCKYBKGQKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-2-14(10-6-3-7-11-16-14)12-8-4-5-9-13(12)15/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-(2-bromophenyl)-2-ethylazepane?
2-(2-bromophenyl)-2-ethylazepane has a molecular weight of 282.22 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-ethylazepane is sourced from PubChem (CID 115059389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).