4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol

C14H23NO4S — CID 64807111

IUPAC4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-3-9-15-12(11-16)8-10-19-13-4-6-14(7-5-13)20(2,17)18/h4-7,12,15-16H,3,8-11H2,1-2H3
InChIKeyXBZMRXOXICXCCM-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.22
Rot. Bonds9

About 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol

4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol (PubChem CID 64807111) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
PubChem CID64807111
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO4S/c1-3-9-15-12(11-16)8-10-19-13-4-6-14(7-5-13)20(2,17)18/h4-7,12,15-16H,3,8-11H2,1-2H3
InChIKeyXBZMRXOXICXCCM-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-hydroxyethyl)phenoxy]-2-(propylamino)butan-1-ol
CID 107710142
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
CID 63035311
4-(3-fluorophenoxy)-2-(propylamino)butan-1-ol
CID 64804364
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
4-butoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 22711687
1-methoxy-3-(4-methylsulfonylphenyl)-N-propylpropan-2-amine
CID 63197601
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
2-amino-4-(4-methylsulfonylphenoxy)butanamide
CID 63035136
4-(4-propoxyphenoxy)-3-(propylamino)butan-1-ol
CID 64899515
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
4-[3-(dimethylamino)phenoxy]-2-(propylamino)butan-1-ol
CID 64809761

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol (CID 64807111) is 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol is CCCNC(CO)CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol?
The InChIKey is XBZMRXOXICXCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-3-9-15-12(11-16)8-10-19-13-4-6-14(7-5-13)20(2,17)18/h4-7,12,15-16H,3,8-11H2,1-2H3.
What are the key properties of 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol?
4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol has a molecular weight of 301.41 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenoxy)-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64807111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).