4-tert-butyl-2,7-dimethoxy-3H-azepine

C12H19NO2 — CID 101083539

IUPAC4-tert-butyl-2,7-dimethoxy-3H-azepine
SMILESCOC1=CC=C(C(C)(C)C)CC(OC)=N1
InChIInChI=1S/C12H19NO2/c1-12(2,3)9-6-7-10(14-4)13-11(8-9)15-5/h6-7H,8H2,1-5H3
InChIKeyIWUNGJJZFYPSQI-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.90
Rot. Bonds1

About 4-tert-butyl-2,7-dimethoxy-3H-azepine

4-tert-butyl-2,7-dimethoxy-3H-azepine (PubChem CID 101083539) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-tert-butyl-2,7-dimethoxy-3H-azepine.

Molecular Properties

Compound Name4-tert-butyl-2,7-dimethoxy-3H-azepine
PubChem CID101083539
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-tert-butyl-2,7-dimethoxy-3H-azepine
SMILESCOC1=CC=C(C(C)(C)C)CC(OC)=N1
InChIInChI=1S/C12H19NO2/c1-12(2,3)9-6-7-10(14-4)13-11(8-9)15-5/h6-7H,8H2,1-5H3
InChIKeyIWUNGJJZFYPSQI-UHFFFAOYSA-N
XLogP2.90
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,7-dimethoxy-3H-azepine?
The IUPAC name of 4-tert-butyl-2,7-dimethoxy-3H-azepine (CID 101083539) is 4-tert-butyl-2,7-dimethoxy-3H-azepine.
What is the SMILES notation for 4-tert-butyl-2,7-dimethoxy-3H-azepine?
The canonical SMILES for 4-tert-butyl-2,7-dimethoxy-3H-azepine is COC1=CC=C(C(C)(C)C)CC(OC)=N1.
What is the InChIKey of 4-tert-butyl-2,7-dimethoxy-3H-azepine?
The InChIKey is IWUNGJJZFYPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)9-6-7-10(14-4)13-11(8-9)15-5/h6-7H,8H2,1-5H3.
What are the key properties of 4-tert-butyl-2,7-dimethoxy-3H-azepine?
4-tert-butyl-2,7-dimethoxy-3H-azepine has a molecular weight of 209.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,7-dimethoxy-3H-azepine is sourced from PubChem (CID 101083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).