(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine

C13H15NO3 — CID 137402666

IUPAC(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine
SMILESC#CC1OC(c2ccc(OC)cc2)OC[C@@H]1N
InChIInChI=1S/C13H15NO3/c1-3-12-11(14)8-16-13(17-12)9-4-6-10(15-2)7-5-9/h1,4-7,11-13H,8,14H2,2H3/t11-,12?,13?/m0/s1
InChIKeyLSJJQJACDWLABM-HIFPTAJRSA-N
MW233.27 g/mol
LogP1.07
Rot. Bonds2

About (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine

(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine (PubChem CID 137402666) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine
PubChem CID137402666
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine
SMILESC#CC1OC(c2ccc(OC)cc2)OC[C@@H]1N
InChIInChI=1S/C13H15NO3/c1-3-12-11(14)8-16-13(17-12)9-4-6-10(15-2)7-5-9/h1,4-7,11-13H,8,14H2,2H3/t11-,12?,13?/m0/s1
InChIKeyLSJJQJACDWLABM-HIFPTAJRSA-N
XLogP1.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine?
The IUPAC name of (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine (CID 137402666) is (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine.
What is the SMILES notation for (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine?
The canonical SMILES for (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine is C#CC1OC(c2ccc(OC)cc2)OC[C@@H]1N.
What is the InChIKey of (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine?
The InChIKey is LSJJQJACDWLABM-HIFPTAJRSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-12-11(14)8-16-13(17-12)9-4-6-10(15-2)7-5-9/h1,4-7,11-13H,8,14H2,2H3/t11-,12?,13?/m0/s1.
What are the key properties of (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine?
(5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine has a molecular weight of 233.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-ethynyl-2-(4-methoxyphenyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 137402666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).