1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol

C13H22N2O4S — CID 12566195

IUPAC1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ncccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O4S/c1-13(2,3)15-8-10(16)9-19-12-11(20(4,17)18)6-5-7-14-12/h5-7,10,15-16H,8-9H2,1-4H3
InChIKeyYEDJXBZXLZVWDS-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.61
Rot. Bonds6

About 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol

1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol (PubChem CID 12566195) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol
PubChem CID12566195
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ncccc1S(C)(=O)=O
InChIInChI=1S/C13H22N2O4S/c1-13(2,3)15-8-10(16)9-19-12-11(20(4,17)18)6-5-7-14-12/h5-7,10,15-16H,8-9H2,1-4H3
InChIKeyYEDJXBZXLZVWDS-UHFFFAOYSA-N
XLogP0.61
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol (CID 12566195) is 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol is CC(C)(C)NCC(O)COc1ncccc1S(C)(=O)=O.
What is the InChIKey of 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol?
The InChIKey is YEDJXBZXLZVWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13(2,3)15-8-10(16)9-19-12-11(20(4,17)18)6-5-7-14-12/h5-7,10,15-16H,8-9H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol?
1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol has a molecular weight of 302.40 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[(3-methylsulfonyl-2-pyridinyl)oxy]propan-2-ol is sourced from PubChem (CID 12566195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).