N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide

C13H21N3O3S — CID 79844997

IUPACN-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide
SMILESCN(CCC(=O)Nc1ccc(N)cc1)CCS(C)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-16(9-10-20(2,18)19)8-7-13(17)15-12-5-3-11(14)4-6-12/h3-6H,7-10,14H2,1-2H3,(H,15,17)
InChIKeyPEQOBVMRDRVSCZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.57
Rot. Bonds7

About N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide

N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide (PubChem CID 79844997) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide
PubChem CID79844997
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide
SMILESCN(CCC(=O)Nc1ccc(N)cc1)CCS(C)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-16(9-10-20(2,18)19)8-7-13(17)15-12-5-3-11(14)4-6-12/h3-6H,7-10,14H2,1-2H3,(H,15,17)
InChIKeyPEQOBVMRDRVSCZ-UHFFFAOYSA-N
XLogP0.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-aminophenyl)-3-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 43374496
N-(4-aminophenyl)-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]propanamide
CID 43374573
N-(4-aminophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 60890401
N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
N-(4-cyanophenyl)-2-[methyl(2-methylsulfonylethyl)amino]acetamide
CID 78925005
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
N-(4-aminophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263037
N-(4-aminophenyl)-4-[2-ethoxyethyl(methyl)amino]butanamide
CID 81053044
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
N-(4-aminophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butanamide
CID 79383773
3-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 60987692
N-[4-(aminomethyl)phenyl]-3-[2-(dimethylamino)ethyl-methylamino]propanamide
CID 63694622

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide?
The IUPAC name of N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide (CID 79844997) is N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide.
What is the SMILES notation for N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide?
The canonical SMILES for N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide is CN(CCC(=O)Nc1ccc(N)cc1)CCS(C)(=O)=O.
What is the InChIKey of N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide?
The InChIKey is PEQOBVMRDRVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-16(9-10-20(2,18)19)8-7-13(17)15-12-5-3-11(14)4-6-12/h3-6H,7-10,14H2,1-2H3,(H,15,17).
What are the key properties of N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide?
N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide has a molecular weight of 299.40 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide is sourced from PubChem (CID 79844997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).