2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide

C13H20N2OS — CID 113266939

IUPAC2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide
SMILESCSC(C)(C)CNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-13(2,17-3)9-15-12(16)8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyXEKRPNWNBIJWDH-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.07
Rot. Bonds5

About 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide

2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide (PubChem CID 113266939) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide
PubChem CID113266939
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide
SMILESCSC(C)(C)CNC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS/c1-13(2,17-3)9-15-12(16)8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKeyXEKRPNWNBIJWDH-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide (CID 113266939) is 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide is CSC(C)(C)CNC(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide?
The InChIKey is XEKRPNWNBIJWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,17-3)9-15-12(16)8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide?
2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide has a molecular weight of 252.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(2-methyl-2-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 113266939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).