3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one

C17H25NO2 — CID 57467828

IUPAC3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one
SMILESCC(C)(C)CCC1(C)NC(c2ccccc2)COC1=O
InChIInChI=1S/C17H25NO2/c1-16(2,3)10-11-17(4)15(19)20-12-14(18-17)13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyMTQAPYDZWHPLPZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.46
Rot. Bonds3

About 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one

3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one (PubChem CID 57467828) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one
PubChem CID57467828
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one
SMILESCC(C)(C)CCC1(C)NC(c2ccccc2)COC1=O
InChIInChI=1S/C17H25NO2/c1-16(2,3)10-11-17(4)15(19)20-12-14(18-17)13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyMTQAPYDZWHPLPZ-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one (CID 57467828) is 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one is CC(C)(C)CCC1(C)NC(c2ccccc2)COC1=O.
What is the InChIKey of 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one?
The InChIKey is MTQAPYDZWHPLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-16(2,3)10-11-17(4)15(19)20-12-14(18-17)13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one?
3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one has a molecular weight of 275.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-3-methyl-5-phenylmorpholin-2-one is sourced from PubChem (CID 57467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).