3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline

C36H33N — CID 139397522

IUPAC3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3cccc(/C=C/CCc4cccc(C)c4)c3)cc2)cc1
InChIInChI=1S/C36H33N/c1-28-18-20-32(21-19-28)33-22-24-35(25-23-33)37(34-15-4-3-5-16-34)36-17-9-14-31(27-36)12-7-6-11-30-13-8-10-29(2)26-30/h3-5,7-10,12-27H,6,11H2,1-2H3/b12-7+
InChIKeyDKZOJYOAPFRNKF-KPKJPENVSA-N
MW479.67 g/mol
LogP10.09
Rot. Bonds8

About 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline

3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline (PubChem CID 139397522) has the molecular formula C36H33N and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
PubChem CID139397522
Molecular FormulaC36H33N
Molecular Weight479.67 g/mol
Exact Mass479.26
IUPAC Name3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
SMILESCc1ccc(-c2ccc(N(c3ccccc3)c3cccc(/C=C/CCc4cccc(C)c4)c3)cc2)cc1
InChIInChI=1S/C36H33N/c1-28-18-20-32(21-19-28)33-22-24-35(25-23-33)37(34-15-4-3-5-16-34)36-17-9-14-31(27-36)12-7-6-11-30-13-8-10-29(2)26-30/h3-5,7-10,12-27H,6,11H2,1-2H3/b12-7+
InChIKeyDKZOJYOAPFRNKF-KPKJPENVSA-N
XLogP10.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[3-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 88529944
3-[2-(4-methylphenyl)ethenyl]-N-[4-[4-(N-[4-[2-(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59987783
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-N-[3-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 118136756

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline?
The IUPAC name of 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline (CID 139397522) is 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline.
What is the SMILES notation for 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline?
The canonical SMILES for 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline is Cc1ccc(-c2ccc(N(c3ccccc3)c3cccc(/C=C/CCc4cccc(C)c4)c3)cc2)cc1.
What is the InChIKey of 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline?
The InChIKey is DKZOJYOAPFRNKF-KPKJPENVSA-N. The full InChI is InChI=1S/C36H33N/c1-28-18-20-32(21-19-28)33-22-24-35(25-23-33)37(34-15-4-3-5-16-34)36-17-9-14-31(27-36)12-7-6-11-30-13-8-10-29(2)26-30/h3-5,7-10,12-27H,6,11H2,1-2H3/b12-7+.
What are the key properties of 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline?
3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline has a molecular weight of 479.67 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(3-methylphenyl)but-1-enyl]-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline is sourced from PubChem (CID 139397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).