2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline

C16H21NS — CID 67566839

IUPAC2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline
SMILESCCC(C)(C)c1cc(-c2ccc(C)s2)ccc1N
InChIInChI=1S/C16H21NS/c1-5-16(3,4)13-10-12(7-8-14(13)17)15-9-6-11(2)18-15/h6-10H,5,17H2,1-4H3
InChIKeyZFLSBVKQTIGKAU-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.99
Rot. Bonds3

About 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline

2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline (PubChem CID 67566839) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline
PubChem CID67566839
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline
SMILESCCC(C)(C)c1cc(-c2ccc(C)s2)ccc1N
InChIInChI=1S/C16H21NS/c1-5-16(3,4)13-10-12(7-8-14(13)17)15-9-6-11(2)18-15/h6-10H,5,17H2,1-4H3
InChIKeyZFLSBVKQTIGKAU-UHFFFAOYSA-N
XLogP4.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline?
The IUPAC name of 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline (CID 67566839) is 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline?
The canonical SMILES for 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline is CCC(C)(C)c1cc(-c2ccc(C)s2)ccc1N.
What is the InChIKey of 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline?
The InChIKey is ZFLSBVKQTIGKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-5-16(3,4)13-10-12(7-8-14(13)17)15-9-6-11(2)18-15/h6-10H,5,17H2,1-4H3.
What are the key properties of 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline?
2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline has a molecular weight of 259.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline is sourced from PubChem (CID 67566839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).