6-(2,2-dimethylpropyl)-7-methyl-4H-azepine

C12H19N — CID 67560950

IUPAC6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
SMILESCC1=NC=CCC=C1CC(C)(C)C
InChIInChI=1S/C12H19N/c1-10-11(9-12(2,3)4)7-5-6-8-13-10/h6-8H,5,9H2,1-4H3
InChIKeyJVEUPFGOIRDQPJ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.73
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine

6-(2,2-dimethylpropyl)-7-methyl-4H-azepine (PubChem CID 67560950) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
PubChem CID67560950
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
SMILESCC1=NC=CCC=C1CC(C)(C)C
InChIInChI=1S/C12H19N/c1-10-11(9-12(2,3)4)7-5-6-8-13-10/h6-8H,5,9H2,1-4H3
InChIKeyJVEUPFGOIRDQPJ-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine?
The IUPAC name of 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine (CID 67560950) is 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine?
The canonical SMILES for 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine is CC1=NC=CCC=C1CC(C)(C)C.
What is the InChIKey of 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine?
The InChIKey is JVEUPFGOIRDQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10-11(9-12(2,3)4)7-5-6-8-13-10/h6-8H,5,9H2,1-4H3.
What are the key properties of 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine?
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-7-methyl-4H-azepine is sourced from PubChem (CID 67560950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).