7-(2-phenoxyethyl)-3H-azepine

C14H15NO — CID 91026980

IUPAC7-(2-phenoxyethyl)-3H-azepine
SMILESC1=CCC=NC(CCOc2ccccc2)=C1
InChIInChI=1S/C14H15NO/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1-5,7-9,11H,6,10,12H2
InChIKeyAOJHZGPQBPXILX-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.37
Rot. Bonds4

About 7-(2-phenoxyethyl)-3H-azepine

7-(2-phenoxyethyl)-3H-azepine (PubChem CID 91026980) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 7-(2-phenoxyethyl)-3H-azepine.

Molecular Properties

Compound Name7-(2-phenoxyethyl)-3H-azepine
PubChem CID91026980
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name7-(2-phenoxyethyl)-3H-azepine
SMILESC1=CCC=NC(CCOc2ccccc2)=C1
InChIInChI=1S/C14H15NO/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1-5,7-9,11H,6,10,12H2
InChIKeyAOJHZGPQBPXILX-UHFFFAOYSA-N
XLogP3.37
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenoxyethyl)-3H-azepine?
The IUPAC name of 7-(2-phenoxyethyl)-3H-azepine (CID 91026980) is 7-(2-phenoxyethyl)-3H-azepine.
What is the SMILES notation for 7-(2-phenoxyethyl)-3H-azepine?
The canonical SMILES for 7-(2-phenoxyethyl)-3H-azepine is C1=CCC=NC(CCOc2ccccc2)=C1.
What is the InChIKey of 7-(2-phenoxyethyl)-3H-azepine?
The InChIKey is AOJHZGPQBPXILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1-5,7-9,11H,6,10,12H2.
What are the key properties of 7-(2-phenoxyethyl)-3H-azepine?
7-(2-phenoxyethyl)-3H-azepine has a molecular weight of 213.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenoxyethyl)-3H-azepine is sourced from PubChem (CID 91026980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).