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

C13H19NO2 — CID 53304508

IUPAC3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
SMILESNCCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H19NO2/c14-9-4-7-12-8-10-15-13(16-12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,14H2/t12-,13+/m1/s1
InChIKeyOCEQACROYVKLBC-OLZOCXBDSA-N
MW221.30 g/mol
LogP2.23
Rot. Bonds4

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

3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine (PubChem CID 53304508) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
PubChem CID53304508
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine
SMILESNCCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H19NO2/c14-9-4-7-12-8-10-15-13(16-12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,14H2/t12-,13+/m1/s1
InChIKeyOCEQACROYVKLBC-OLZOCXBDSA-N
XLogP2.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The IUPAC name of 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine (CID 53304508) is 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine.
What is the SMILES notation for 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The canonical SMILES for 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine is NCCC[C@@H]1CCO[C@H](c2ccccc2)O1.
What is the InChIKey of 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
The InChIKey is OCEQACROYVKLBC-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19NO2/c14-9-4-7-12-8-10-15-13(16-12)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,14H2/t12-,13+/m1/s1.
What are the key properties of 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine?
3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propan-1-amine is sourced from PubChem (CID 53304508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).