2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol

C16H27NO3S — CID 65039226

IUPAC2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESCCC(CC)(CC)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-5-16(6-2,7-3)17-12-15(18)13-8-10-14(11-9-13)21(4,19)20/h8-11,15,17-18H,5-7,12H2,1-4H3
InChIKeyVUTNUFCEYWJMCA-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.68
Rot. Bonds8

About 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol

2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 65039226) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID65039226
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESCCC(CC)(CC)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-5-16(6-2,7-3)17-12-15(18)13-8-10-14(11-9-13)21(4,19)20/h8-11,15,17-18H,5-7,12H2,1-4H3
InChIKeyVUTNUFCEYWJMCA-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methoxy-2-methylpropan-2-yl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 115609423
2-(hexan-2-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62200407
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
2-chloro-2-hydroxy-N-[(2R)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 134298683
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
1-(4-methylsulfonylphenyl)-2-(pyrrol-1-ylamino)ethanol
CID 79100079
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
2-ethyl-2-[(2-hydroxy-2-phenylethyl)amino]propane-1,3-diol
CID 103602722
2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 106230076

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol (CID 65039226) is 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol is CCC(CC)(CC)NCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is VUTNUFCEYWJMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-16(6-2,7-3)17-12-15(18)13-8-10-14(11-9-13)21(4,19)20/h8-11,15,17-18H,5-7,12H2,1-4H3.
What are the key properties of 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 313.46 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 65039226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).