5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine

C10H19N — CID 122606712

IUPAC5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC(C)(C)C1=CCNCCC1
InChIInChI=1S/C10H19N/c1-10(2,3)9-5-4-7-11-8-6-9/h6,11H,4-5,7-8H2,1-3H3
InChIKeyUQVKINBHDFSXKF-UHFFFAOYSA-N
MW153.27 g/mol
LogP2.34
Rot. Bonds

About 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine

5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 122606712) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID122606712
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCC(C)(C)C1=CCNCCC1
InChIInChI=1S/C10H19N/c1-10(2,3)9-5-4-7-11-8-6-9/h6,11H,4-5,7-8H2,1-3H3
InChIKeyUQVKINBHDFSXKF-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine (CID 122606712) is 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine is CC(C)(C)C1=CCNCCC1.
What is the InChIKey of 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is UQVKINBHDFSXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-10(2,3)9-5-4-7-11-8-6-9/h6,11H,4-5,7-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine?
5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 153.27 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 122606712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).