1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine

C13H19NO4S — CID 81102050

IUPAC1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCC2CCOCO2)cc1
InChIInChI=1S/C13H19NO4S/c1-19(15,16)13-4-2-11(3-5-13)8-14-9-12-6-7-17-10-18-12/h2-5,12,14H,6-10H2,1H3
InChIKeyCDJGRNUXJGPJNV-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.94
Rot. Bonds5

About 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine

1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine (PubChem CID 81102050) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
PubChem CID81102050
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine
SMILESCS(=O)(=O)c1ccc(CNCC2CCOCO2)cc1
InChIInChI=1S/C13H19NO4S/c1-19(15,16)13-4-2-11(3-5-13)8-14-9-12-6-7-17-10-18-12/h2-5,12,14H,6-10H2,1H3
InChIKeyCDJGRNUXJGPJNV-UHFFFAOYSA-N
XLogP0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine (CID 81102050) is 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine is CS(=O)(=O)c1ccc(CNCC2CCOCO2)cc1.
What is the InChIKey of 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
The InChIKey is CDJGRNUXJGPJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-19(15,16)13-4-2-11(3-5-13)8-14-9-12-6-7-17-10-18-12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine?
1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine has a molecular weight of 285.36 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-4-yl)-N-[(4-methylsulfonylphenyl)methyl]methanamine is sourced from PubChem (CID 81102050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).