3,4-ditert-butyl-1-methyl-2,7-dihydroazepine

C15H27N — CID 20773111

IUPAC3,4-ditert-butyl-1-methyl-2,7-dihydroazepine
SMILESCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-9H,10-11H2,1-7H3
InChIKeyNUIGRBWIHLGFHI-UHFFFAOYSA-N
MW221.39 g/mol
LogP3.88
Rot. Bonds

About 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine

3,4-ditert-butyl-1-methyl-2,7-dihydroazepine (PubChem CID 20773111) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-2,7-dihydroazepine
PubChem CID20773111
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name3,4-ditert-butyl-1-methyl-2,7-dihydroazepine
SMILESCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C15H27N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-9H,10-11H2,1-7H3
InChIKeyNUIGRBWIHLGFHI-UHFFFAOYSA-N
XLogP3.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine 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 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine?
The IUPAC name of 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine (CID 20773111) is 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine is CN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine?
The InChIKey is NUIGRBWIHLGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-14(2,3)12-9-8-10-16(7)11-13(12)15(4,5)6/h8-9H,10-11H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine?
3,4-ditert-butyl-1-methyl-2,7-dihydroazepine has a molecular weight of 221.39 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methyl-2,7-dihydroazepine is sourced from PubChem (CID 20773111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).