N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide

C13H18N2O2S — CID 54966428

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)Cc1ccccc1C#CCN
InChIInChI=1S/C13H18N2O2S/c1-3-18(16,17)15(2)11-13-8-5-4-7-12(13)9-6-10-14/h4-5,7-8H,3,10-11,14H2,1-2H3
InChIKeyRUTBMCOTKFTEOC-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.78
Rot. Bonds4

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide (PubChem CID 54966428) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
PubChem CID54966428
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)Cc1ccccc1C#CCN
InChIInChI=1S/C13H18N2O2S/c1-3-18(16,17)15(2)11-13-8-5-4-7-12(13)9-6-10-14/h4-5,7-8H,3,10-11,14H2,1-2H3
InChIKeyRUTBMCOTKFTEOC-UHFFFAOYSA-N
XLogP0.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
3-[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 65488226
3-[2-[[2-methoxyethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969808
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-propylcyclopropanamine
CID 54969118
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009322
N-[[2-(aminomethyl)phenyl]methyl]-N-methylbutane-1-sulfonamide
CID 54939449
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxy-N-methylpropanamide
CID 62590239
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
CID 114812037
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
CID 79481776
2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891603

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide (CID 54966428) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)Cc1ccccc1C#CCN.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide?
The InChIKey is RUTBMCOTKFTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-18(16,17)15(2)11-13-8-5-4-7-12(13)9-6-10-14/h4-5,7-8H,3,10-11,14H2,1-2H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide is sourced from PubChem (CID 54966428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).