1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone

C16H23NO3 — CID 134255252

IUPAC1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC2(N)COC(C)(C)OC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)14-6-4-13(5-7-14)8-9-16(17)10-19-15(2,3)20-11-16/h4-7H,8-11,17H2,1-3H3
InChIKeyBKPQSIUQFQAELX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.30
Rot. Bonds4

About 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone

1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone (PubChem CID 134255252) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone
PubChem CID134255252
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CCC2(N)COC(C)(C)OC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)14-6-4-13(5-7-14)8-9-16(17)10-19-15(2,3)20-11-16/h4-7H,8-11,17H2,1-3H3
InChIKeyBKPQSIUQFQAELX-UHFFFAOYSA-N
XLogP2.30
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone (CID 134255252) is 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone is CC(=O)c1ccc(CCC2(N)COC(C)(C)OC2)cc1.
What is the InChIKey of 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone?
The InChIKey is BKPQSIUQFQAELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)14-6-4-13(5-7-14)8-9-16(17)10-19-15(2,3)20-11-16/h4-7H,8-11,17H2,1-3H3.
What are the key properties of 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone?
1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-amino-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]ethanone is sourced from PubChem (CID 134255252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).