6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine

C13H25NO — CID 123695088

IUPAC6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCCOC1NC(C)CCC=C1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-15-12-11(13(3,4)5)9-7-8-10(2)14-12/h9-10,12,14H,6-8H2,1-5H3
InChIKeyZFHDGARLRCMASF-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.09
Rot. Bonds2

About 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine

6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 123695088) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID123695088
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine
SMILESCCOC1NC(C)CCC=C1C(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-15-12-11(13(3,4)5)9-7-8-10(2)14-12/h9-10,12,14H,6-8H2,1-5H3
InChIKeyZFHDGARLRCMASF-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine (CID 123695088) is 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine is CCOC1NC(C)CCC=C1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is ZFHDGARLRCMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-15-12-11(13(3,4)5)9-7-8-10(2)14-12/h9-10,12,14H,6-8H2,1-5H3.
What are the key properties of 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine?
6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 211.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-ethoxy-2-methyl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 123695088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).