2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol

C15H25NO3S — CID 81419238

IUPAC2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S/c1-4-15(5-2,12-17)11-16-10-13-6-8-14(9-7-13)20(3,18)19/h6-9,16-17H,4-5,10-12H2,1-3H3
InChIKeyFXTSLCCXQMCBFN-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.98
Rot. Bonds8

About 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol

2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol (PubChem CID 81419238) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
PubChem CID81419238
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S/c1-4-15(5-2,12-17)11-16-10-13-6-8-14(9-7-13)20(3,18)19/h6-9,16-17H,4-5,10-12H2,1-3H3
InChIKeyFXTSLCCXQMCBFN-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[(4-methylphenyl)methylamino]methyl]butan-1-ol
CID 81411904
2-ethyl-2-[[[4-(methoxymethyl)phenyl]methylamino]methyl]butan-1-ol
CID 103845594
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
2-[[(3,4-dimethylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845638
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845622
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
CID 106251658
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
N-benzyl-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]acetamide
CID 81419811
N'-[(4-methylsulfonylphenyl)methyl]-2-propylpropane-1,3-diamine
CID 65233313
4-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzenesulfonamide
CID 103844707
1-ethyl-4-methylsulfonylbenzene
CID 143759723

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol (CID 81419238) is 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol?
The InChIKey is FXTSLCCXQMCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-15(5-2,12-17)11-16-10-13-6-8-14(9-7-13)20(3,18)19/h6-9,16-17H,4-5,10-12H2,1-3H3.
What are the key properties of 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol?
2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol has a molecular weight of 299.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol is sourced from PubChem (CID 81419238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).