7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine

C13H19N — CID 134443894

IUPAC7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine
SMILESCC1CCC=CC(C#CC(C)(C)C)=N1
InChIInChI=1S/C13H19N/c1-11-7-5-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3
InChIKeyCFLTXVJZDXEDEJ-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.22
Rot. Bonds

About 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine

7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine (PubChem CID 134443894) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine
PubChem CID134443894
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine
SMILESCC1CCC=CC(C#CC(C)(C)C)=N1
InChIInChI=1S/C13H19N/c1-11-7-5-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3
InChIKeyCFLTXVJZDXEDEJ-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine (CID 134443894) is 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine is CC1CCC=CC(C#CC(C)(C)C)=N1.
What is the InChIKey of 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine?
The InChIKey is CFLTXVJZDXEDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-11-7-5-6-8-12(14-11)9-10-13(2,3)4/h6,8,11H,5,7H2,1-4H3.
What are the key properties of 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine?
7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine has a molecular weight of 189.30 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbut-1-ynyl)-2-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 134443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).