1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide

C13H22N2O2S — CID 43274176

IUPAC1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H22N2O2S/c1-4-11(3)15(5-2)18(16,17)10-12-7-6-8-13(14)9-12/h6-9,11H,4-5,10,14H2,1-3H3
InChIKeyVSHHDQVCJPGFJH-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.22
Rot. Bonds6

About 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide

1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide (PubChem CID 43274176) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide
PubChem CID43274176
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H22N2O2S/c1-4-11(3)15(5-2)18(16,17)10-12-7-6-8-13(14)9-12/h6-9,11H,4-5,10,14H2,1-3H3
InChIKeyVSHHDQVCJPGFJH-UHFFFAOYSA-N
XLogP2.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
CID 61116214
1-(3-aminophenyl)-N-(3-hydroxypropyl)-N-propan-2-ylmethanesulfonamide
CID 61125836
1-[3-(aminomethyl)phenyl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylmethanesulfonamide
CID 103188514
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
1-[2-(aminomethyl)phenyl]-N-butan-2-yl-N-ethylmethanesulfonamide
CID 43274531
1-(3-aminophenyl)-N-(3-hydroxyphenyl)-N-methylmethanesulfonamide
CID 107733485
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
1-(4-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 55139513
1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
1-(3-aminophenyl)-N-cyclohexyl-N-methylmethanesulfonamide
CID 43255876
1-(3-aminophenyl)-N-(1-phenylpropyl)methanesulfonamide
CID 62305717
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide (CID 43274176) is 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide is CCC(C)N(CC)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide?
The InChIKey is VSHHDQVCJPGFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-11(3)15(5-2)18(16,17)10-12-7-6-8-13(14)9-12/h6-9,11H,4-5,10,14H2,1-3H3.
What are the key properties of 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide?
1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide is sourced from PubChem (CID 43274176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).