2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol

C15H21NO3S — CID 106230076

IUPAC2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESC#CC(CCC)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S/c1-4-6-13(5-2)16-11-15(17)12-7-9-14(10-8-12)20(3,18)19/h2,7-10,13,15-17H,4,6,11H2,1,3H3
InChIKeyWGSWQVPOBFETDH-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.51
Rot. Bonds7

About 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol

2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 106230076) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
PubChem CID106230076
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
SMILESC#CC(CCC)NCC(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO3S/c1-4-6-13(5-2)16-11-15(17)12-7-9-14(10-8-12)20(3,18)19/h2,7-10,13,15-17H,4,6,11H2,1,3H3
InChIKeyWGSWQVPOBFETDH-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106229712
2-(hexan-2-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62200407
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226
2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
CID 106229852
1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
CID 114161254
1-(furan-2-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229854
2-chloro-2-hydroxy-N-[(2R)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 134298683
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]-3-methylbutan-1-ol
CID 66090470

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol (CID 106230076) is 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol is C#CC(CCC)NCC(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is WGSWQVPOBFETDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-6-13(5-2)16-11-15(17)12-7-9-14(10-8-12)20(3,18)19/h2,7-10,13,15-17H,4,6,11H2,1,3H3.
What are the key properties of 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol?
2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 295.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 106230076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).