2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol

C14H24N2O3S — CID 106251375

IUPAC2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H24N2O3S/c1-4-14(5-2,10-17)9-16-11-7-6-8-12(13(11)15)20(3,18)19/h6-8,16-17H,4-5,9-10,15H2,1-3H3
InChIKeyAIYQEXYPYKWFPR-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.88
Rot. Bonds7

About 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol

2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 106251375) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
PubChem CID106251375
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H24N2O3S/c1-4-14(5-2,10-17)9-16-11-7-6-8-12(13(11)15)20(3,18)19/h6-8,16-17H,4-5,9-10,15H2,1-3H3
InChIKeyAIYQEXYPYKWFPR-UHFFFAOYSA-N
XLogP1.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 106251525
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-2-methylbenzenesulfonamide
CID 81419909
3-methylsulfonyl-1-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,2-diamine
CID 106426460
2-ethyl-2-[(2-methoxyanilino)methyl]butan-1-ol
CID 81410769
methyl 2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]benzoate
CID 81412796
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol (CID 106251375) is 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is AIYQEXYPYKWFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-4-14(5-2,10-17)9-16-11-7-6-8-12(13(11)15)20(3,18)19/h6-8,16-17H,4-5,9-10,15H2,1-3H3.
What are the key properties of 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol?
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol has a molecular weight of 300.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106251375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).