N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide

C12H20N2O2S — CID 43460051

IUPACN-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10H,4,9,13H2,1-3H3
InChIKeyLXWLOAZLRUPZGF-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.83
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide

N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide (PubChem CID 43460051) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
PubChem CID43460051
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10H,4,9,13H2,1-3H3
InChIKeyLXWLOAZLRUPZGF-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-[[ethylsulfamoyl(propan-2-yl)amino]methyl]benzene
CID 114804386
N-[(4-aminophenyl)methyl]-1,1-difluoro-N-propan-2-ylmethanesulfonamide
CID 43384019
1-amino-4-[[propan-2-yl(propan-2-ylsulfamoyl)amino]methyl]benzene
CID 114804388
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
N-[(4-aminophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 43458794
N-[(2-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460402
1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
CID 114958655
N-[(4-aminophenyl)methyl]-2-propan-2-yloxy-N-propylethanesulfonamide
CID 79592394
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785
4-[[ethyl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725897
1-(4-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 55139513

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide (CID 43460051) is N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
The InChIKey is LXWLOAZLRUPZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-17(15,16)14(10(2)3)9-11-5-7-12(13)8-6-11/h5-8,10H,4,9,13H2,1-3H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide?
N-[(4-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-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide is sourced from PubChem (CID 43460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).