1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone

C15H21NO2 — CID 139435361

IUPAC1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NC2CCOC(C)(C)C2)c1
InChIInChI=1S/C15H21NO2/c1-11(17)12-5-4-6-13(9-12)16-14-7-8-18-15(2,3)10-14/h4-6,9,14,16H,7-8,10H2,1-3H3
InChIKeyCPHCYUPJSPUWHZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.26
Rot. Bonds3

About 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone

1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone (PubChem CID 139435361) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone
PubChem CID139435361
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(NC2CCOC(C)(C)C2)c1
InChIInChI=1S/C15H21NO2/c1-11(17)12-5-4-6-13(9-12)16-14-7-8-18-15(2,3)10-14/h4-6,9,14,16H,7-8,10H2,1-3H3
InChIKeyCPHCYUPJSPUWHZ-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone (CID 139435361) is 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone is CC(=O)c1cccc(NC2CCOC(C)(C)C2)c1.
What is the InChIKey of 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone?
The InChIKey is CPHCYUPJSPUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(17)12-5-4-6-13(9-12)16-14-7-8-18-15(2,3)10-14/h4-6,9,14,16H,7-8,10H2,1-3H3.
What are the key properties of 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone?
1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 139435361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).