2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine

C12H17NO2 — CID 53306707

IUPAC2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESNCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m1/s1
InChIKeyLJKUWGLQYXGUBX-NEPJUHHUSA-N
MW207.27 g/mol
LogP1.84
Rot. Bonds3

About 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine

2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 53306707) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
PubChem CID53306707
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESNCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m1/s1
InChIKeyLJKUWGLQYXGUBX-NEPJUHHUSA-N
XLogP1.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (CID 53306707) is 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is NCC[C@@H]1CCO[C@H](c2ccccc2)O1.
What is the InChIKey of 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is LJKUWGLQYXGUBX-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H17NO2/c13-8-6-11-7-9-14-12(15-11)10-4-2-1-3-5-10/h1-5,11-12H,6-9,13H2/t11-,12+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 207.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 53306707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).