2,5-ditert-butyl-3H-azepine

C14H23N — CID 10998164

IUPAC2,5-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CCC(C(C)(C)C)=NC=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7,9-10H,8H2,1-6H3
InChIKeyOKMIZUTWTOWODX-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.36
Rot. Bonds

About 2,5-ditert-butyl-3H-azepine

2,5-ditert-butyl-3H-azepine (PubChem CID 10998164) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 2,5-ditert-butyl-3H-azepine.

Molecular Properties

Compound Name2,5-ditert-butyl-3H-azepine
PubChem CID10998164
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name2,5-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CCC(C(C)(C)C)=NC=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7,9-10H,8H2,1-6H3
InChIKeyOKMIZUTWTOWODX-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,5-ditert-butyl-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3H-azepine?
The IUPAC name of 2,5-ditert-butyl-3H-azepine (CID 10998164) is 2,5-ditert-butyl-3H-azepine.
What is the SMILES notation for 2,5-ditert-butyl-3H-azepine?
The canonical SMILES for 2,5-ditert-butyl-3H-azepine is CC(C)(C)C1=CCC(C(C)(C)C)=NC=C1.
What is the InChIKey of 2,5-ditert-butyl-3H-azepine?
The InChIKey is OKMIZUTWTOWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)11-7-8-12(14(4,5)6)15-10-9-11/h7,9-10H,8H2,1-6H3.
What are the key properties of 2,5-ditert-butyl-3H-azepine?
2,5-ditert-butyl-3H-azepine has a molecular weight of 205.34 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3H-azepine is sourced from PubChem (CID 10998164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).