N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide

C12H20N2O2S — CID 43460402

IUPACN-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccccc1N)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-7-5-6-8-12(11)13/h5-8,10H,4,9,13H2,1-3H3
InChIKeyRPQCAHRXDALEPT-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.83
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide

N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide (PubChem CID 43460402) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
PubChem CID43460402
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccccc1N)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-7-5-6-8-12(11)13/h5-8,10H,4,9,13H2,1-3H3
InChIKeyRPQCAHRXDALEPT-UHFFFAOYSA-N
XLogP1.83
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
CID 82838670
1-amino-2-[[propan-2-yl(propylsulfamoyl)amino]methyl]benzene
CID 114804404
N-[(2-aminophenyl)methyl]-N-propan-2-ylcyclopentanesulfonamide
CID 105360558
1-(2-aminophenyl)-N-methyl-N-propan-2-ylmethanesulfonamide
CID 62022605
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide
CID 61457781
N-[(2-aminophenyl)methyl]-N-propan-2-ylpropanamide
CID 43460336
2-ethylaniline;sulfuric acid
CID 67820112
2-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891825
2-[(2-aminophenyl)methyl-propan-2-ylamino]pentanoic acid
CID 83041260
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide (CID 43460402) is N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide is CCS(=O)(=O)N(Cc1ccccc1N)C(C)C.
What is the InChIKey of N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The InChIKey is RPQCAHRXDALEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-7-5-6-8-12(11)13/h5-8,10H,4,9,13H2,1-3H3.
What are the key properties of N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 43460402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).