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

C13H19NO2 — CID 53304340

IUPACN-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESCNCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H19NO2/c1-14-9-7-12-8-10-15-13(16-12)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyXOUAHCDKUNMPLM-OLZOCXBDSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds4

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

N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (PubChem CID 53304340) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
PubChem CID53304340
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
SMILESCNCC[C@@H]1CCO[C@H](c2ccccc2)O1
InChIInChI=1S/C13H19NO2/c1-14-9-7-12-8-10-15-13(16-12)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyXOUAHCDKUNMPLM-OLZOCXBDSA-N
XLogP2.10
TPSA30.49 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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The IUPAC name of N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine (CID 53304340) is N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The canonical SMILES for N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is CNCC[C@@H]1CCO[C@H](c2ccccc2)O1.
What is the InChIKey of N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
The InChIKey is XOUAHCDKUNMPLM-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14-9-7-12-8-10-15-13(16-12)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine?
N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine has a molecular weight of 221.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine is sourced from PubChem (CID 53304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).