4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine

C13H21NO2 — CID 101083541

IUPAC4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine
SMILESCCOC1=CC=C(C(C)(C)C)CC(OC)=N1
InChIInChI=1S/C13H21NO2/c1-6-16-11-8-7-10(13(2,3)4)9-12(14-11)15-5/h7-8H,6,9H2,1-5H3
InChIKeyBRUPIYHPVKJCLU-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.29
Rot. Bonds2

About 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine

4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine (PubChem CID 101083541) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine.

Molecular Properties

Compound Name4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine
PubChem CID101083541
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine
SMILESCCOC1=CC=C(C(C)(C)C)CC(OC)=N1
InChIInChI=1S/C13H21NO2/c1-6-16-11-8-7-10(13(2,3)4)9-12(14-11)15-5/h7-8H,6,9H2,1-5H3
InChIKeyBRUPIYHPVKJCLU-UHFFFAOYSA-N
XLogP3.29
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine?
The IUPAC name of 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine (CID 101083541) is 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine.
What is the SMILES notation for 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine?
The canonical SMILES for 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine is CCOC1=CC=C(C(C)(C)C)CC(OC)=N1.
What is the InChIKey of 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine?
The InChIKey is BRUPIYHPVKJCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-6-16-11-8-7-10(13(2,3)4)9-12(14-11)15-5/h7-8H,6,9H2,1-5H3.
What are the key properties of 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine?
4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine has a molecular weight of 223.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-ethoxy-2-methoxy-3H-azepine is sourced from PubChem (CID 101083541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).