3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide

C12H18N2O2S — CID 113479619

IUPAC3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
SMILESCS(=O)CCNC(=O)CCc1cccc(N)c1
InChIInChI=1S/C12H18N2O2S/c1-17(16)8-7-14-12(15)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3,(H,14,15)
InChIKeyAPAOGRRKAFLJJS-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.70
Rot. Bonds6

About 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide

3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide (PubChem CID 113479619) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
PubChem CID113479619
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide
SMILESCS(=O)CCNC(=O)CCc1cccc(N)c1
InChIInChI=1S/C12H18N2O2S/c1-17(16)8-7-14-12(15)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3,(H,14,15)
InChIKeyAPAOGRRKAFLJJS-UHFFFAOYSA-N
XLogP0.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-N-propylpropanamide
CID 28713263
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
3-(3-aminophenyl)-N-[2-(methanesulfonamido)ethyl]propanamide
CID 43546334
3-(3-aminophenyl)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 28713453
4-[3-(3-aminophenyl)propanoylamino]-2-methylbutanoic acid
CID 115341605
6-[3-(3-aminophenyl)propanoylamino]hexanoic acid
CID 115341245
3-(3-aminophenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 28713362
3-(3-aminophenyl)-N-(3-propoxypropyl)propanamide
CID 82950103
3-(3-aminophenyl)-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 115341362
3-(3-aminophenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 43309221
3-(3-aminophenyl)-N-(2,2-diethoxyethyl)propanamide
CID 115341572
3-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006137

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide?
The IUPAC name of 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide (CID 113479619) is 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide.
What is the SMILES notation for 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide?
The canonical SMILES for 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide is CS(=O)CCNC(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide?
The InChIKey is APAOGRRKAFLJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(16)8-7-14-12(15)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3,(H,14,15).
What are the key properties of 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide?
3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide has a molecular weight of 254.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-(2-methylsulfinylethyl)propanamide is sourced from PubChem (CID 113479619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).