N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide

C12H20FN3O2S — CID 88739196

IUPACN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
SMILESCCN(c1ccc(N)c(C)c1)C(C)N(F)S(C)(=O)=O
InChIInChI=1S/C12H20FN3O2S/c1-5-15(10(3)16(13)19(4,17)18)11-6-7-12(14)9(2)8-11/h6-8,10H,5,14H2,1-4H3
InChIKeyNMPJIDBGJDDXEC-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.90
Rot. Bonds5

About N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide (PubChem CID 88739196) has the molecular formula C12H20FN3O2S and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
PubChem CID88739196
Molecular FormulaC12H20FN3O2S
Molecular Weight289.38 g/mol
Exact Mass289.13
IUPAC NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide
SMILESCCN(c1ccc(N)c(C)c1)C(C)N(F)S(C)(=O)=O
InChIInChI=1S/C12H20FN3O2S/c1-5-15(10(3)16(13)19(4,17)18)11-6-7-12(14)9(2)8-11/h6-8,10H,5,14H2,1-4H3
InChIKeyNMPJIDBGJDDXEC-UHFFFAOYSA-N
XLogP1.90
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide?
The IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide (CID 88739196) is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide.
What is the SMILES notation for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide?
The canonical SMILES for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide is CCN(c1ccc(N)c(C)c1)C(C)N(F)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide?
The InChIKey is NMPJIDBGJDDXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O2S/c1-5-15(10(3)16(13)19(4,17)18)11-6-7-12(14)9(2)8-11/h6-8,10H,5,14H2,1-4H3.
What are the key properties of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide?
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide has a molecular weight of 289.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]-N-fluoromethanesulfonamide is sourced from PubChem (CID 88739196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).