4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol

C31H34N2O4 — CID 90839713

IUPAC4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCC(O)(CN)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-37-30-15-13-27(19-28(30)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-31(36,21-32)25-10-14-29(35)24(18-25)20-34/h3-15,18-19,33-36H,2,16-17,20-21,32H2,1H3
InChIKeyPJCZCKBBBBFLQF-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.47
Rot. Bonds11

About 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol

4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol (PubChem CID 90839713) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol
PubChem CID90839713
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol
SMILESCCOc1ccc(Nc2ccc(CCC(O)(CN)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1
InChIInChI=1S/C31H34N2O4/c1-2-37-30-15-13-27(19-28(30)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-31(36,21-32)25-10-14-29(35)24(18-25)20-34/h3-15,18-19,33-36H,2,16-17,20-21,32H2,1H3
InChIKeyPJCZCKBBBBFLQF-UHFFFAOYSA-N
XLogP5.47
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol (CID 90839713) is 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol is CCOc1ccc(Nc2ccc(CCC(O)(CN)c3ccc(O)c(CO)c3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol?
The InChIKey is PJCZCKBBBBFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-37-30-15-13-27(19-28(30)23-6-4-3-5-7-23)33-26-11-8-22(9-12-26)16-17-31(36,21-32)25-10-14-29(35)24(18-25)20-34/h3-15,18-19,33-36H,2,16-17,20-21,32H2,1H3.
What are the key properties of 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol?
4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol has a molecular weight of 498.62 g/mol, XLogP of 5.47, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-4-[4-(4-ethoxy-3-phenylanilino)phenyl]-2-hydroxybutan-2-yl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 90839713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).