4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine

C16H27NO2 — CID 101083538

IUPAC4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine
SMILESCC(C)OC1=CC=C(C(C)(C)C)CC(OC(C)C)=N1
InChIInChI=1S/C16H27NO2/c1-11(2)18-14-9-8-13(16(5,6)7)10-15(17-14)19-12(3)4/h8-9,11-12H,10H2,1-7H3
InChIKeyJOWTXKNZDYPEJN-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.45
Rot. Bonds3

About 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine

4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine (PubChem CID 101083538) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine.

Molecular Properties

Compound Name4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine
PubChem CID101083538
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine
SMILESCC(C)OC1=CC=C(C(C)(C)C)CC(OC(C)C)=N1
InChIInChI=1S/C16H27NO2/c1-11(2)18-14-9-8-13(16(5,6)7)10-15(17-14)19-12(3)4/h8-9,11-12H,10H2,1-7H3
InChIKeyJOWTXKNZDYPEJN-UHFFFAOYSA-N
XLogP4.45
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.45
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-di(propan-2-yloxy)-3H-azepine?
The IUPAC name of 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine (CID 101083538) is 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine.
What is the SMILES notation for 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine?
The canonical SMILES for 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine is CC(C)OC1=CC=C(C(C)(C)C)CC(OC(C)C)=N1.
What is the InChIKey of 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine?
The InChIKey is JOWTXKNZDYPEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(2)18-14-9-8-13(16(5,6)7)10-15(17-14)19-12(3)4/h8-9,11-12H,10H2,1-7H3.
What are the key properties of 4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine?
4-tert-butyl-2,7-di(propan-2-yloxy)-3H-azepine has a molecular weight of 265.40 g/mol, XLogP of 4.45, 3 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-di(propan-2-yloxy)-3H-azepine is sourced from PubChem (CID 101083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).