4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)

C29H34N2O2 — CID 157077218

IUPAC4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
SMILESCCc1ccc(O)cc1.CCc1ccc(O)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2C8H10O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-2-7-3-5-8(9)6-4-7/h1-8H,9,14-15H2;2*3-6,9H,2H2,1H3
InChIKeyADCMIPCSIPERGL-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.35
Rot. Bonds4

About 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)

4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol) (PubChem CID 157077218) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol).

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
PubChem CID157077218
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
SMILESCCc1ccc(O)cc1.CCc1ccc(O)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2C8H10O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-2-7-3-5-8(9)6-4-7/h1-8H,9,14-15H2;2*3-6,9H,2H2,1H3
InChIKeyADCMIPCSIPERGL-UHFFFAOYSA-N
XLogP6.35
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-ethylaniline;hydrobromide
CID 86059477
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
sodium;4-ethylphenol;hydroxide
CID 160913882
magnesium;4-ethylphenol;hydride
CID 174425334
4-[(4-hydroxyphenyl)methyl]phenol
CID 12111
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-aminophenol;butane;methanamine
CID 145479199
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
ethane;4-ethylphenol;formaldehyde
CID 131698499
[4-[(4-ethylphenyl)methyl]phenyl]methanol
CID 141147432

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol) (CID 157077218) is 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol).
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol) is CCc1ccc(O)cc1.CCc1ccc(O)cc1.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)?
The InChIKey is ADCMIPCSIPERGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2C8H10O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*1-2-7-3-5-8(9)6-4-7/h1-8H,9,14-15H2;2*3-6,9H,2H2,1H3.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)?
4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol) has a molecular weight of 442.60 g/mol, XLogP of 6.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol) is sourced from PubChem (CID 157077218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).