7-(4-propan-2-ylphenyl)azepan-2-one

C15H21NO — CID 165499164

IUPAC7-(4-propan-2-ylphenyl)azepan-2-one
SMILESCC(C)c1ccc(C2CCCCC(=O)N2)cc1
InChIInChI=1S/C15H21NO/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(17)16-14/h7-11,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyKNQWYUYPTSPETF-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.54
Rot. Bonds2

About 7-(4-propan-2-ylphenyl)azepan-2-one

7-(4-propan-2-ylphenyl)azepan-2-one (PubChem CID 165499164) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 7-(4-propan-2-ylphenyl)azepan-2-one.

Molecular Properties

Compound Name7-(4-propan-2-ylphenyl)azepan-2-one
PubChem CID165499164
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name7-(4-propan-2-ylphenyl)azepan-2-one
SMILESCC(C)c1ccc(C2CCCCC(=O)N2)cc1
InChIInChI=1S/C15H21NO/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(17)16-14/h7-11,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyKNQWYUYPTSPETF-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-propan-2-ylphenyl)azepan-2-one?
The IUPAC name of 7-(4-propan-2-ylphenyl)azepan-2-one (CID 165499164) is 7-(4-propan-2-ylphenyl)azepan-2-one.
What is the SMILES notation for 7-(4-propan-2-ylphenyl)azepan-2-one?
The canonical SMILES for 7-(4-propan-2-ylphenyl)azepan-2-one is CC(C)c1ccc(C2CCCCC(=O)N2)cc1.
What is the InChIKey of 7-(4-propan-2-ylphenyl)azepan-2-one?
The InChIKey is KNQWYUYPTSPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(2)12-7-9-13(10-8-12)14-5-3-4-6-15(17)16-14/h7-11,14H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 7-(4-propan-2-ylphenyl)azepan-2-one?
7-(4-propan-2-ylphenyl)azepan-2-one has a molecular weight of 231.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-propan-2-ylphenyl)azepan-2-one is sourced from PubChem (CID 165499164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).