5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine

C16H27N — CID 134217214

IUPAC5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine
SMILESCC(C)(C)CC(C1=CCC=NC=C1)C(C)(C)C
InChIInChI=1S/C16H27N/c1-15(2,3)12-14(16(4,5)6)13-8-7-10-17-11-9-13/h8-11,14H,7,12H2,1-6H3
InChIKeySUQGAVZNCLUKDT-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.00
Rot. Bonds2

About 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine

5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine (PubChem CID 134217214) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine.

Molecular Properties

Compound Name5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine
PubChem CID134217214
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine
SMILESCC(C)(C)CC(C1=CCC=NC=C1)C(C)(C)C
InChIInChI=1S/C16H27N/c1-15(2,3)12-14(16(4,5)6)13-8-7-10-17-11-9-13/h8-11,14H,7,12H2,1-6H3
InChIKeySUQGAVZNCLUKDT-UHFFFAOYSA-N
XLogP5.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine?
The IUPAC name of 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine (CID 134217214) is 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine.
What is the SMILES notation for 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine?
The canonical SMILES for 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine is CC(C)(C)CC(C1=CCC=NC=C1)C(C)(C)C.
What is the InChIKey of 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine?
The InChIKey is SUQGAVZNCLUKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-15(2,3)12-14(16(4,5)6)13-8-7-10-17-11-9-13/h8-11,14H,7,12H2,1-6H3.
What are the key properties of 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine?
5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine has a molecular weight of 233.40 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine is sourced from PubChem (CID 134217214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).