2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine

C16H27N — CID 129067643

IUPAC2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1
InChIInChI=1S/C16H27N/c1-14(2,3)12-15(4,5)13-8-10-16(6,7)17-11-9-13/h8-11H,12H2,1-7H3
InChIKeyWHFQDJCIJOFBGQ-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.79
Rot. Bonds2

About 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine

2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine (PubChem CID 129067643) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine
PubChem CID129067643
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1
InChIInChI=1S/C16H27N/c1-14(2,3)12-15(4,5)13-8-10-16(6,7)17-11-9-13/h8-11H,12H2,1-7H3
InChIKeyWHFQDJCIJOFBGQ-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine?
The IUPAC name of 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine (CID 129067643) is 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine.
What is the SMILES notation for 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine?
The canonical SMILES for 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine is CC(C)(C)CC(C)(C)C1=CC=NC(C)(C)C=C1.
What is the InChIKey of 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine?
The InChIKey is WHFQDJCIJOFBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2,3)12-15(4,5)13-8-10-16(6,7)17-11-9-13/h8-11H,12H2,1-7H3.
What are the key properties of 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine?
2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine has a molecular weight of 233.40 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine is sourced from PubChem (CID 129067643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).