2-ethyl-2-(4-ethylphenyl)azepane

C16H25N — CID 79116595

IUPAC2-ethyl-2-(4-ethylphenyl)azepane
SMILESCCc1ccc(C2(CC)CCCCCN2)cc1
InChIInChI=1S/C16H25N/c1-3-14-8-10-15(11-9-14)16(4-2)12-6-5-7-13-17-16/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyZQOMAFVFNNXQBX-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.02
Rot. Bonds3

About 2-ethyl-2-(4-ethylphenyl)azepane

2-ethyl-2-(4-ethylphenyl)azepane (PubChem CID 79116595) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2-ethyl-2-(4-ethylphenyl)azepane.

Molecular Properties

Compound Name2-ethyl-2-(4-ethylphenyl)azepane
PubChem CID79116595
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2-ethyl-2-(4-ethylphenyl)azepane
SMILESCCc1ccc(C2(CC)CCCCCN2)cc1
InChIInChI=1S/C16H25N/c1-3-14-8-10-15(11-9-14)16(4-2)12-6-5-7-13-17-16/h8-11,17H,3-7,12-13H2,1-2H3
InChIKeyZQOMAFVFNNXQBX-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-ethylphenyl)azepane?
The IUPAC name of 2-ethyl-2-(4-ethylphenyl)azepane (CID 79116595) is 2-ethyl-2-(4-ethylphenyl)azepane.
What is the SMILES notation for 2-ethyl-2-(4-ethylphenyl)azepane?
The canonical SMILES for 2-ethyl-2-(4-ethylphenyl)azepane is CCc1ccc(C2(CC)CCCCCN2)cc1.
What is the InChIKey of 2-ethyl-2-(4-ethylphenyl)azepane?
The InChIKey is ZQOMAFVFNNXQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-3-14-8-10-15(11-9-14)16(4-2)12-6-5-7-13-17-16/h8-11,17H,3-7,12-13H2,1-2H3.
What are the key properties of 2-ethyl-2-(4-ethylphenyl)azepane?
2-ethyl-2-(4-ethylphenyl)azepane has a molecular weight of 231.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-ethylphenyl)azepane is sourced from PubChem (CID 79116595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).