4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine

C42H64N2 — CID 71188108

About 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine

4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine (PubChem CID 71188108) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
• PubChem CID: 71188108
• Molecular Formula: C42H64N2
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.51
• IUPAC Name: 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
• SMILES: Cc1c(C(C)(C)C)cc(CN(c2ccc(Nc3ccc(CC(C)CC(C)(C)C)cc3)cc2)C(C)CC(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C42H64N2/c1-29(2)23-31(4)44(28-34-25-38(41(9,10)11)32(5)39(26-34)42(12,13)14)37-21-19-36(20-22-37)43-35-17-15-33(16-18-35)24-30(3)27-40(6,7)8/h15-22,25-26,29-31,43H,23-24,27-28H2,1-14H3
• InChIKey: NLHVYTVCBGYAKW-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine (CID 71188108) is 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine is Cc1c(C(C)(C)C)cc(CN(c2ccc(Nc3ccc(CC(C)CC(C)(C)C)cc3)cc2)C(C)CC(C)C)cc1C(C)(C)C.

What is the InChIKey of 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?

The InChIKey is NLHVYTVCBGYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2/c1-29(2)23-31(4)44(28-34-25-38(41(9,10)11)32(5)39(26-34)42(12,13)14)37-21-19-36(20-22-37)43-35-17-15-33(16-18-35)24-30(3)27-40(6,7)8/h15-22,25-26,29-31,43H,23-24,27-28H2,1-14H3.

What are the key properties of 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?

4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine has a molecular weight of 596.99 g/mol, XLogP of 12.39, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3,5-ditert-butyl-4-methylphenyl)methyl]-4-N-(4-methylpentan-2-yl)-1-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 71188108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).