1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol

C12H19NO4S — CID 64815262

IUPAC1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
SMILESCC(O)(CN)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO4S/c1-12(14,9-13)6-7-17-10-4-3-5-11(8-10)18(2,15)16/h3-5,8,14H,6-7,9,13H2,1-2H3
InChIKeyIRNWGXUIRKTELU-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.57
Rot. Bonds6

About 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol

1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol (PubChem CID 64815262) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
PubChem CID64815262
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol
SMILESCC(O)(CN)CCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C12H19NO4S/c1-12(14,9-13)6-7-17-10-4-3-5-11(8-10)18(2,15)16/h3-5,8,14H,6-7,9,13H2,1-2H3
InChIKeyIRNWGXUIRKTELU-UHFFFAOYSA-N
XLogP0.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 64815058
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
CID 106807028
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
2-methyl-2-(3-methylsulfonylphenoxy)butan-1-amine
CID 62355049
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
1-amino-4-(2,3-dihydro-1H-inden-5-yloxy)-2-methylbutan-2-ol
CID 64814616
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol?
The IUPAC name of 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol (CID 64815262) is 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol?
The canonical SMILES for 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol is CC(O)(CN)CCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol?
The InChIKey is IRNWGXUIRKTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(14,9-13)6-7-17-10-4-3-5-11(8-10)18(2,15)16/h3-5,8,14H,6-7,9,13H2,1-2H3.
What are the key properties of 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol?
1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol has a molecular weight of 273.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-4-(3-methylsulfonylphenoxy)butan-2-ol is sourced from PubChem (CID 64815262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).