4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine

C16H27N — CID 129067533

IUPAC4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC1(C)C=CN=C(C(C)(C)CC(C)(C)C)C=C1
InChIInChI=1S/C16H27N/c1-14(2,3)12-16(6,7)13-8-9-15(4,5)10-11-17-13/h8-11H,12H2,1-7H3
InChIKeyBIBNTUJESYSAMY-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.00
Rot. Bonds2

About 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine

4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine (PubChem CID 129067533) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine.

Molecular Properties

Compound Name4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine
PubChem CID129067533
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC1(C)C=CN=C(C(C)(C)CC(C)(C)C)C=C1
InChIInChI=1S/C16H27N/c1-14(2,3)12-16(6,7)13-8-9-15(4,5)10-11-17-13/h8-11H,12H2,1-7H3
InChIKeyBIBNTUJESYSAMY-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 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine?
The IUPAC name of 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine (CID 129067533) is 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine.
What is the SMILES notation for 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine?
The canonical SMILES for 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine is CC1(C)C=CN=C(C(C)(C)CC(C)(C)C)C=C1.
What is the InChIKey of 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine?
The InChIKey is BIBNTUJESYSAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2,3)12-16(6,7)13-8-9-15(4,5)10-11-17-13/h8-11H,12H2,1-7H3.
What are the key properties of 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine?
4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)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 4,4-dimethyl-7-(2,4,4-trimethylpentan-2-yl)azepine is sourced from PubChem (CID 129067533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).