2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane

C18H29N — CID 79116630

IUPAC2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane
SMILESCC(C)c1ccc(C2(C(C)C)CCCCCN2)cc1
InChIInChI=1S/C18H29N/c1-14(2)16-8-10-17(11-9-16)18(15(3)4)12-6-5-7-13-19-18/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyIFGUIBOJTFJMJG-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.82
Rot. Bonds3

About 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane

2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane (PubChem CID 79116630) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane.

Molecular Properties

Compound Name2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane
PubChem CID79116630
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane
SMILESCC(C)c1ccc(C2(C(C)C)CCCCCN2)cc1
InChIInChI=1S/C18H29N/c1-14(2)16-8-10-17(11-9-16)18(15(3)4)12-6-5-7-13-19-18/h8-11,14-15,19H,5-7,12-13H2,1-4H3
InChIKeyIFGUIBOJTFJMJG-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane?
The IUPAC name of 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane (CID 79116630) is 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane.
What is the SMILES notation for 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane?
The canonical SMILES for 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane is CC(C)c1ccc(C2(C(C)C)CCCCCN2)cc1.
What is the InChIKey of 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane?
The InChIKey is IFGUIBOJTFJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-14(2)16-8-10-17(11-9-16)18(15(3)4)12-6-5-7-13-19-18/h8-11,14-15,19H,5-7,12-13H2,1-4H3.
What are the key properties of 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane?
2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane has a molecular weight of 259.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane is sourced from PubChem (CID 79116630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).