2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol

C16H27NO3S — CID 115325590

IUPAC2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CCCCNCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-13(2)6-4-5-11-17-12-16(18)14-7-9-15(10-8-14)21(3,19)20/h7-10,13,16-18H,4-6,11-12H2,1-3H3
InChIKeyKSVDFIRVLBYJBY-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.54
Rot. Bonds9

About 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol

2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 115325590) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID115325590
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESCC(C)CCCCNCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-13(2)6-4-5-11-17-12-16(18)14-7-9-15(10-8-14)21(3,19)20/h7-10,13,16-18H,4-6,11-12H2,1-3H3
InChIKeyKSVDFIRVLBYJBY-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]butanamide
CID 60909521
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69313503
2-(hexan-2-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62200407
(1R)-1-(4-methylsulfonylphenyl)-2-(2-thiophen-2-ylethylamino)ethanol
CID 93384250
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
5-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]pentan-2-ol
CID 106130457

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol (CID 115325590) is 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol is CC(C)CCCCNCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is KSVDFIRVLBYJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-13(2)6-4-5-11-17-12-16(18)14-7-9-15(10-8-14)21(3,19)20/h7-10,13,16-18H,4-6,11-12H2,1-3H3.
What are the key properties of 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol?
2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 313.46 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 115325590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).