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

C13H19NO2 — CID 71460646

IUPAC2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIInChI=1S/C13H19NO2/c1-13(11-5-3-2-4-6-11)15-10-8-12(16-13)7-9-14/h2-6,12H,7-10,14H2,1H3/t12-,13-/m1/s1
InChIKeyXYKWPPPIKRYRLF-CHWSQXEVSA-N
MW221.30 g/mol
LogP2.01
Rot. Bonds3

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

2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 71460646) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
PubChem CID71460646
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESC[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1
InChIInChI=1S/C13H19NO2/c1-13(11-5-3-2-4-6-11)15-10-8-12(16-13)7-9-14/h2-6,12H,7-10,14H2,1H3/t12-,13-/m1/s1
InChIKeyXYKWPPPIKRYRLF-CHWSQXEVSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine (CID 71460646) is 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine is C[C@@]1(c2ccccc2)OCC[C@@H](CCN)O1.
What is the InChIKey of 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is XYKWPPPIKRYRLF-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(11-5-3-2-4-6-11)15-10-8-12(16-13)7-9-14/h2-6,12H,7-10,14H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine?
2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 221.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-methyl-2-phenyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 71460646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).