7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine

C10H19N — CID 574133

IUPAC7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC(C)(C)C1=NCCCCC1
InChIInChI=1S/C10H19N/c1-10(2,3)9-7-5-4-6-8-11-9/h4-8H2,1-3H3
InChIKeyRXRLLFVXRJLVJL-UHFFFAOYSA-N
MW153.27 g/mol
LogP3.05
Rot. Bonds

About 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine

7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 574133) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID574133
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC(C)(C)C1=NCCCCC1
InChIInChI=1S/C10H19N/c1-10(2,3)9-7-5-4-6-8-11-9/h4-8H2,1-3H3
InChIKeyRXRLLFVXRJLVJL-UHFFFAOYSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine (CID 574133) is 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine is CC(C)(C)C1=NCCCCC1.
What is the InChIKey of 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is RXRLLFVXRJLVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-10(2,3)9-7-5-4-6-8-11-9/h4-8H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine?
7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 153.27 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 574133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).