3-tert-butyl-N-(4-methylphenyl)aniline

C17H21N — CID 166638036

IUPAC3-tert-butyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(Nc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H21N/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4/h5-12,18H,1-4H3
InChIKeyNYBWQWIMMKOSTJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP5.04
Rot. Bonds2

About 3-tert-butyl-N-(4-methylphenyl)aniline

3-tert-butyl-N-(4-methylphenyl)aniline (PubChem CID 166638036) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-tert-butyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-N-(4-methylphenyl)aniline
PubChem CID166638036
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-tert-butyl-N-(4-methylphenyl)aniline
SMILESCc1ccc(Nc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C17H21N/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4/h5-12,18H,1-4H3
InChIKeyNYBWQWIMMKOSTJ-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(4-methylphenyl)aniline?
The IUPAC name of 3-tert-butyl-N-(4-methylphenyl)aniline (CID 166638036) is 3-tert-butyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for 3-tert-butyl-N-(4-methylphenyl)aniline?
The canonical SMILES for 3-tert-butyl-N-(4-methylphenyl)aniline is Cc1ccc(Nc2cccc(C(C)(C)C)c2)cc1.
What is the InChIKey of 3-tert-butyl-N-(4-methylphenyl)aniline?
The InChIKey is NYBWQWIMMKOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-13-8-10-15(11-9-13)18-16-7-5-6-14(12-16)17(2,3)4/h5-12,18H,1-4H3.
What are the key properties of 3-tert-butyl-N-(4-methylphenyl)aniline?
3-tert-butyl-N-(4-methylphenyl)aniline has a molecular weight of 239.36 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 166638036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).