5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline

C20H27N — CID 165344146

IUPAC5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline
SMILES[2H]c1ccc(C(C)(C)C)cc1Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H27N/c1-19(2,3)15-9-7-11-17(13-15)21-18-12-8-10-16(14-18)20(4,5)6/h7-14,21H,1-6H3/i11D
InChIKeyKHNPQCFQKCRNKS-WORMITQPSA-N
MW282.45 g/mol
LogP6.03
Rot. Bonds2

About 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline

5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline (PubChem CID 165344146) has the molecular formula C20H27N and a molecular weight of 282.45 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline.

Molecular Properties

Compound Name5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline
PubChem CID165344146
Molecular FormulaC20H27N
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline
SMILES[2H]c1ccc(C(C)(C)C)cc1Nc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H27N/c1-19(2,3)15-9-7-11-17(13-15)21-18-12-8-10-16(14-18)20(4,5)6/h7-14,21H,1-6H3/i11D
InChIKeyKHNPQCFQKCRNKS-WORMITQPSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline?
The IUPAC name of 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline (CID 165344146) is 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline.
What is the SMILES notation for 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline?
The canonical SMILES for 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline is [2H]c1ccc(C(C)(C)C)cc1Nc1cccc(C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline?
The InChIKey is KHNPQCFQKCRNKS-WORMITQPSA-N. The full InChI is InChI=1S/C20H27N/c1-19(2,3)15-9-7-11-17(13-15)21-18-12-8-10-16(14-18)20(4,5)6/h7-14,21H,1-6H3/i11D.
What are the key properties of 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline?
5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline has a molecular weight of 282.45 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-tert-butylphenyl)-2-deuterioaniline is sourced from PubChem (CID 165344146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).