4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol

C28H36N2O3 — CID 132519989

IUPAC4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol
SMILESCCCCC(CC)COc1cc(CNc2ccc(O)cc2)cc(CNc2ccc(O)cc2)c1
InChIInChI=1S/C28H36N2O3/c1-3-5-6-21(4-2)20-33-28-16-22(18-29-24-7-11-26(31)12-8-24)15-23(17-28)19-30-25-9-13-27(32)14-10-25/h7-17,21,29-32H,3-6,18-20H2,1-2H3
InChIKeyBSFCEVTTZOCVBK-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.92
Rot. Bonds13

About 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol

4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol (PubChem CID 132519989) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol.

Molecular Properties

Compound Name4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol
PubChem CID132519989
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol
SMILESCCCCC(CC)COc1cc(CNc2ccc(O)cc2)cc(CNc2ccc(O)cc2)c1
InChIInChI=1S/C28H36N2O3/c1-3-5-6-21(4-2)20-33-28-16-22(18-29-24-7-11-26(31)12-8-24)15-23(17-28)19-30-25-9-13-27(32)14-10-25/h7-17,21,29-32H,3-6,18-20H2,1-2H3
InChIKeyBSFCEVTTZOCVBK-UHFFFAOYSA-N
XLogP6.92
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
CID 174926465
CID 174926465
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
2-[4-(2-ethylhexoxy)phenoxy]-N-(4-fluorophenyl)acetamide
CID 18823969
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
N-[[3-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490215

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol?
The IUPAC name of 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol (CID 132519989) is 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol.
What is the SMILES notation for 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol?
The canonical SMILES for 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol is CCCCC(CC)COc1cc(CNc2ccc(O)cc2)cc(CNc2ccc(O)cc2)c1.
What is the InChIKey of 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol?
The InChIKey is BSFCEVTTZOCVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-3-5-6-21(4-2)20-33-28-16-22(18-29-24-7-11-26(31)12-8-24)15-23(17-28)19-30-25-9-13-27(32)14-10-25/h7-17,21,29-32H,3-6,18-20H2,1-2H3.
What are the key properties of 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol?
4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol has a molecular weight of 448.61 g/mol, XLogP of 6.92, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethylhexoxy)-5-[(4-hydroxyanilino)methyl]phenyl]methylamino]phenol is sourced from PubChem (CID 132519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).