4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol

C29H28N2O — CID 67847740

IUPAC4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
SMILESCc1ccccc1/C=C/c1cc(CNc2ccc(Nc3ccccc3)cc2)cc(C)c1O
InChIInChI=1S/C29H28N2O/c1-21-8-6-7-9-24(21)12-13-25-19-23(18-22(2)29(25)32)20-30-26-14-16-28(17-15-26)31-27-10-4-3-5-11-27/h3-19,30-32H,20H2,1-2H3/b13-12+
InChIKeyMELOUSVQCXDNHO-OUKQBFOZSA-N
MW420.56 g/mol
LogP7.54
Rot. Bonds7

About 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol

4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol (PubChem CID 67847740) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol.

Molecular Properties

Compound Name4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
PubChem CID67847740
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
SMILESCc1ccccc1/C=C/c1cc(CNc2ccc(Nc3ccccc3)cc2)cc(C)c1O
InChIInChI=1S/C29H28N2O/c1-21-8-6-7-9-24(21)12-13-25-19-23(18-22(2)29(25)32)20-30-26-14-16-28(17-15-26)31-27-10-4-3-5-11-27/h3-19,30-32H,20H2,1-2H3/b13-12+
InChIKeyMELOUSVQCXDNHO-OUKQBFOZSA-N
XLogP7.54
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
CID 67847743
2,6-dimethyl-4-[(4-methylanilino)methyl]phenol
CID 28932362
4-[(4-ethylanilino)methyl]-2,6-dimethylphenol
CID 28932346
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
4-anilino-2,6-dimethylphenol
CID 25129480
2,6-dimethyl-4-[(4-propan-2-yloxyanilino)methyl]phenol
CID 28969409
4-[(3,5-dimethylanilino)methyl]-2,6-dimethylphenol
CID 28932342
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
2-methyl-4,6-bis[(E)-2-phenylethenyl]phenol
CID 6071425

Frequently Asked Questions

What is the IUPAC name of 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The IUPAC name of 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol (CID 67847740) is 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol.
What is the SMILES notation for 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The canonical SMILES for 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol is Cc1ccccc1/C=C/c1cc(CNc2ccc(Nc3ccccc3)cc2)cc(C)c1O.
What is the InChIKey of 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
The InChIKey is MELOUSVQCXDNHO-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H28N2O/c1-21-8-6-7-9-24(21)12-13-25-19-23(18-22(2)29(25)32)20-30-26-14-16-28(17-15-26)31-27-10-4-3-5-11-27/h3-19,30-32H,20H2,1-2H3/b13-12+.
What are the key properties of 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol?
4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol has a molecular weight of 420.56 g/mol, XLogP of 7.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-anilinoanilino)methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol is sourced from PubChem (CID 67847740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).