4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline

C36H33NO2 — CID 58701269

IUPAC4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline
SMILESC=CCOc1ccc(CCOc2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H33NO2/c1-3-26-38-35-21-11-29(12-22-35)25-27-39-36-23-19-34(20-24-36)37(32-7-5-4-6-8-32)33-17-15-31(16-18-33)30-13-9-28(2)10-14-30/h3-24H,1,25-27H2,2H3
InChIKeyWULKTPYJLLCTIM-UHFFFAOYSA-N
MW511.67 g/mol
LogP9.32
Rot. Bonds11

About 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline

4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline (PubChem CID 58701269) has the molecular formula C36H33NO2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline
PubChem CID58701269
Molecular FormulaC36H33NO2
Molecular Weight511.67 g/mol
Exact Mass511.25
IUPAC Name4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline
SMILESC=CCOc1ccc(CCOc2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H33NO2/c1-3-26-38-35-21-11-29(12-22-35)25-27-39-36-23-19-34(20-24-36)37(32-7-5-4-6-8-32)33-17-15-31(16-18-33)30-13-9-28(2)10-14-30/h3-24H,1,25-27H2,2H3
InChIKeyWULKTPYJLLCTIM-UHFFFAOYSA-N
XLogP9.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
N-phenyl-N-(4-phenylphenyl)-3-prop-2-enoxyaniline
CID 102280178
N-[4-(2-ethenoxyethoxy)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 58251088
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
2-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]ethanol
CID 20580118
1-[4-[2-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]ethyl]phenoxy]propan-2-yl prop-2-enoate;1-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate;1-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenoxy]propan-2-yl prop-2-enoate
CID 158521665

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline?
The IUPAC name of 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline (CID 58701269) is 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline.
What is the SMILES notation for 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline?
The canonical SMILES for 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline is C=CCOc1ccc(CCOc2ccc(N(c3ccccc3)c3ccc(-c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline?
The InChIKey is WULKTPYJLLCTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO2/c1-3-26-38-35-21-11-29(12-22-35)25-27-39-36-23-19-34(20-24-36)37(32-7-5-4-6-8-32)33-17-15-31(16-18-33)30-13-9-28(2)10-14-30/h3-24H,1,25-27H2,2H3.
What are the key properties of 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline?
4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline has a molecular weight of 511.67 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-phenyl-N-[4-[2-(4-prop-2-enoxyphenyl)ethoxy]phenyl]aniline is sourced from PubChem (CID 58701269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).