4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one

C16H19NOS — CID 116598747

IUPAC4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one
SMILESCC(C)(C(=O)CCc1cccs1)c1ccc(N)cc1
InChIInChI=1S/C16H19NOS/c1-16(2,12-5-7-13(17)8-6-12)15(18)10-9-14-4-3-11-19-14/h3-8,11H,9-10,17H2,1-2H3
InChIKeyXNTCYTSNDFGHQE-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.81
Rot. Bonds5

About 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one

4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one (PubChem CID 116598747) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one
PubChem CID116598747
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one
SMILESCC(C)(C(=O)CCc1cccs1)c1ccc(N)cc1
InChIInChI=1S/C16H19NOS/c1-16(2,12-5-7-13(17)8-6-12)15(18)10-9-14-4-3-11-19-14/h3-8,11H,9-10,17H2,1-2H3
InChIKeyXNTCYTSNDFGHQE-UHFFFAOYSA-N
XLogP3.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one?
The IUPAC name of 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one (CID 116598747) is 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one.
What is the SMILES notation for 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one?
The canonical SMILES for 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one is CC(C)(C(=O)CCc1cccs1)c1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one?
The InChIKey is XNTCYTSNDFGHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-16(2,12-5-7-13(17)8-6-12)15(18)10-9-14-4-3-11-19-14/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one?
4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one has a molecular weight of 273.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-4-methyl-1-thiophen-2-ylpentan-3-one is sourced from PubChem (CID 116598747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).