3-(2,2-dimethylpropyl)-7-methyl-3H-azepine

C12H19N — CID 142233566

IUPAC3-(2,2-dimethylpropyl)-7-methyl-3H-azepine
SMILESCC1=CC=CC(CC(C)(C)C)C=N1
InChIInChI=1S/C12H19N/c1-10-6-5-7-11(9-13-10)8-12(2,3)4/h5-7,9,11H,8H2,1-4H3
InChIKeyPTIYSPYGNIORFJ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.58
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine

3-(2,2-dimethylpropyl)-7-methyl-3H-azepine (PubChem CID 142233566) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-7-methyl-3H-azepine
PubChem CID142233566
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(2,2-dimethylpropyl)-7-methyl-3H-azepine
SMILESCC1=CC=CC(CC(C)(C)C)C=N1
InChIInChI=1S/C12H19N/c1-10-6-5-7-11(9-13-10)8-12(2,3)4/h5-7,9,11H,8H2,1-4H3
InChIKeyPTIYSPYGNIORFJ-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine?
The IUPAC name of 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine (CID 142233566) is 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine is CC1=CC=CC(CC(C)(C)C)C=N1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine?
The InChIKey is PTIYSPYGNIORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10-6-5-7-11(9-13-10)8-12(2,3)4/h5-7,9,11H,8H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine?
3-(2,2-dimethylpropyl)-7-methyl-3H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-7-methyl-3H-azepine is sourced from PubChem (CID 142233566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).