2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one

C14H25NO2 — CID 79052397

IUPAC2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one
SMILESCC(C)(C(=O)C1CCOC1)N1CCCCCC1
InChIInChI=1S/C14H25NO2/c1-14(2,13(16)12-7-10-17-11-12)15-8-5-3-4-6-9-15/h12H,3-11H2,1-2H3
InChIKeyMKADYSQTGKSHNY-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.25
Rot. Bonds3

About 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one

2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one (PubChem CID 79052397) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one
PubChem CID79052397
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one
SMILESCC(C)(C(=O)C1CCOC1)N1CCCCCC1
InChIInChI=1S/C14H25NO2/c1-14(2,13(16)12-7-10-17-11-12)15-8-5-3-4-6-9-15/h12H,3-11H2,1-2H3
InChIKeyMKADYSQTGKSHNY-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one (CID 79052397) is 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one is CC(C)(C(=O)C1CCOC1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one?
The InChIKey is MKADYSQTGKSHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,13(16)12-7-10-17-11-12)15-8-5-3-4-6-9-15/h12H,3-11H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one?
2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-1-(oxolan-3-yl)propan-1-one is sourced from PubChem (CID 79052397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).