3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide

C17H20N2OS — CID 61117437

IUPAC3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
SMILESNc1ccc(CCC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-7,9-10H,8,11-13,18H2,(H,19,20)
InChIKeyBBJOCCDBIGJJRM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.11
Rot. Bonds7

About 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide

3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide (PubChem CID 61117437) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
PubChem CID61117437
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide
SMILESNc1ccc(CCC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-7,9-10H,8,11-13,18H2,(H,19,20)
InChIKeyBBJOCCDBIGJJRM-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 38006736
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
N-(3-amino-3-oxopropyl)-3-(4-aminophenyl)propanamide
CID 43553907
3-(4-aminophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 61036910
3-(4-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 100530141
N-(4-aminobutyl)-3-(4-aminophenyl)propanamide
CID 115341376
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide (CID 61117437) is 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide is Nc1ccc(CCC(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide?
The InChIKey is BBJOCCDBIGJJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c18-15-9-6-14(7-10-15)8-11-17(20)19-12-13-21-16-4-2-1-3-5-16/h1-7,9-10H,8,11-13,18H2,(H,19,20).
What are the key properties of 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide?
3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide has a molecular weight of 300.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(2-phenylsulfanylethyl)propanamide is sourced from PubChem (CID 61117437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).