4-tert-butyl-2-(3-tert-butylphenyl)aniline

C20H27N — CID 66813837

IUPAC4-tert-butyl-2-(3-tert-butylphenyl)aniline
SMILESCC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1
InChIInChI=1S/C20H27N/c1-19(2,3)15-9-7-8-14(12-15)17-13-16(20(4,5)6)10-11-18(17)21/h7-13H,21H2,1-6H3
InChIKeyMVCSGYBYVKNVHX-UHFFFAOYSA-N
MW281.44 g/mol
LogP5.53
Rot. Bonds1

About 4-tert-butyl-2-(3-tert-butylphenyl)aniline

4-tert-butyl-2-(3-tert-butylphenyl)aniline (PubChem CID 66813837) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-tert-butylphenyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-(3-tert-butylphenyl)aniline
PubChem CID66813837
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name4-tert-butyl-2-(3-tert-butylphenyl)aniline
SMILESCC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1
InChIInChI=1S/C20H27N/c1-19(2,3)15-9-7-8-14(12-15)17-13-16(20(4,5)6)10-11-18(17)21/h7-13H,21H2,1-6H3
InChIKeyMVCSGYBYVKNVHX-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butyl-2-(3-tert-butylphenyl)aniline?
The IUPAC name of 4-tert-butyl-2-(3-tert-butylphenyl)aniline (CID 66813837) is 4-tert-butyl-2-(3-tert-butylphenyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-(3-tert-butylphenyl)aniline?
The canonical SMILES for 4-tert-butyl-2-(3-tert-butylphenyl)aniline is CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1.
What is the InChIKey of 4-tert-butyl-2-(3-tert-butylphenyl)aniline?
The InChIKey is MVCSGYBYVKNVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-19(2,3)15-9-7-8-14(12-15)17-13-16(20(4,5)6)10-11-18(17)21/h7-13H,21H2,1-6H3.
What are the key properties of 4-tert-butyl-2-(3-tert-butylphenyl)aniline?
4-tert-butyl-2-(3-tert-butylphenyl)aniline has a molecular weight of 281.44 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-tert-butylphenyl)aniline is sourced from PubChem (CID 66813837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).