5-tert-butyl-3,3-dimethylazepine

C12H19N — CID 89070578

IUPAC5-tert-butyl-3,3-dimethylazepine
SMILESCC1(C)C=NC=CC(C(C)(C)C)=C1
InChIInChI=1S/C12H19N/c1-11(2,3)10-6-7-13-9-12(4,5)8-10/h6-9H,1-5H3
InChIKeyJMXQADUZBIECGI-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.58
Rot. Bonds

About 5-tert-butyl-3,3-dimethylazepine

5-tert-butyl-3,3-dimethylazepine (PubChem CID 89070578) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 5-tert-butyl-3,3-dimethylazepine.

Molecular Properties

Compound Name5-tert-butyl-3,3-dimethylazepine
PubChem CID89070578
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name5-tert-butyl-3,3-dimethylazepine
SMILESCC1(C)C=NC=CC(C(C)(C)C)=C1
InChIInChI=1S/C12H19N/c1-11(2,3)10-6-7-13-9-12(4,5)8-10/h6-9H,1-5H3
InChIKeyJMXQADUZBIECGI-UHFFFAOYSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,3-dimethylazepine?
The IUPAC name of 5-tert-butyl-3,3-dimethylazepine (CID 89070578) is 5-tert-butyl-3,3-dimethylazepine.
What is the SMILES notation for 5-tert-butyl-3,3-dimethylazepine?
The canonical SMILES for 5-tert-butyl-3,3-dimethylazepine is CC1(C)C=NC=CC(C(C)(C)C)=C1.
What is the InChIKey of 5-tert-butyl-3,3-dimethylazepine?
The InChIKey is JMXQADUZBIECGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-11(2,3)10-6-7-13-9-12(4,5)8-10/h6-9H,1-5H3.
What are the key properties of 5-tert-butyl-3,3-dimethylazepine?
5-tert-butyl-3,3-dimethylazepine has a molecular weight of 177.29 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,3-dimethylazepine is sourced from PubChem (CID 89070578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).