4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline

C57H64N2 — CID 143848074

IUPAC4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline
SMILESCCC(CC)c1ccc(C(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)C(C)C)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H43N.C21H21N/c1-7-30(8-2)31-15-17-32(18-16-31)36(26(3)4)25-29-13-23-35(24-14-29)37(33-19-9-27(5)10-20-33)34-21-11-28(6)12-22-34;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h9-24,26,30,36H,7-8,25H2,1-6H3;4-15H,1-3H3
InChIKeyUZZJUPYDRMUVSK-UHFFFAOYSA-N
MW777.15 g/mol
LogP16.74
Rot. Bonds13

About 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline

4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline (PubChem CID 143848074) has the molecular formula C57H64N2 and a molecular weight of 777.15 g/mol. Its IUPAC name is 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline
PubChem CID143848074
Molecular FormulaC57H64N2
Molecular Weight777.15 g/mol
Exact Mass776.51
IUPAC Name4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline
SMILESCCC(CC)c1ccc(C(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)C(C)C)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H43N.C21H21N/c1-7-30(8-2)31-15-17-32(18-16-31)36(26(3)4)25-29-13-23-35(24-14-29)37(33-19-9-27(5)10-20-33)34-21-11-28(6)12-22-34;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h9-24,26,30,36H,7-8,25H2,1-6H3;4-15H,1-3H3
InChIKeyUZZJUPYDRMUVSK-UHFFFAOYSA-N
XLogP16.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.15
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline?
The IUPAC name of 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline (CID 143848074) is 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline is CCC(CC)c1ccc(C(Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)C(C)C)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline?
The InChIKey is UZZJUPYDRMUVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N.C21H21N/c1-7-30(8-2)31-15-17-32(18-16-31)36(26(3)4)25-29-13-23-35(24-14-29)37(33-19-9-27(5)10-20-33)34-21-11-28(6)12-22-34;1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h9-24,26,30,36H,7-8,25H2,1-6H3;4-15H,1-3H3.
What are the key properties of 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline?
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline has a molecular weight of 777.15 g/mol, XLogP of 16.74, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline is sourced from PubChem (CID 143848074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).