[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine

C13H19NO2 — CID 54586226

IUPAC[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
SMILESCC[C@]1(c2ccccc2)OCC[C@@H](CN)O1
InChIInChI=1S/C13H19NO2/c1-2-13(11-6-4-3-5-7-11)15-9-8-12(10-14)16-13/h3-7,12H,2,8-10,14H2,1H3/t12-,13-/m0/s1
InChIKeyXANRSAIOCHAWLV-STQMWFEESA-N
MW221.30 g/mol
LogP2.01
Rot. Bonds3

About [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine

[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine (PubChem CID 54586226) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine.

Molecular Properties

Compound Name[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
PubChem CID54586226
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine
SMILESCC[C@]1(c2ccccc2)OCC[C@@H](CN)O1
InChIInChI=1S/C13H19NO2/c1-2-13(11-6-4-3-5-7-11)15-9-8-12(10-14)16-13/h3-7,12H,2,8-10,14H2,1H3/t12-,13-/m0/s1
InChIKeyXANRSAIOCHAWLV-STQMWFEESA-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

Analyze [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine?
The IUPAC name of [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine (CID 54586226) is [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine.
What is the SMILES notation for [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine?
The canonical SMILES for [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine is CC[C@]1(c2ccccc2)OCC[C@@H](CN)O1.
What is the InChIKey of [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine?
The InChIKey is XANRSAIOCHAWLV-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-13(11-6-4-3-5-7-11)15-9-8-12(10-14)16-13/h3-7,12H,2,8-10,14H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine?
[(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine 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 [(2S,4S)-2-ethyl-2-phenyl-1,3-dioxan-4-yl]methanamine is sourced from PubChem (CID 54586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).