2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol

C26H32N2O4 — CID 59119410

IUPAC2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol
SMILESCC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3
InChIKeyRPBPDPNLDMMFDY-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.28
Rot. Bonds11

About 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol (PubChem CID 59119410) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol
PubChem CID59119410
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol
SMILESCC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3
InChIKeyRPBPDPNLDMMFDY-UHFFFAOYSA-N
XLogP4.28
TPSA93.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol (CID 59119410) is 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol is CC(C)Oc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol?
The InChIKey is RPBPDPNLDMMFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-18(2)32-24-10-8-23(9-11-24)28-22-6-3-19(4-7-22)13-14-27-16-26(31)20-5-12-25(30)21(15-20)17-29/h3-12,15,18,26-31H,13-14,16-17H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol has a molecular weight of 436.55 g/mol, XLogP of 4.28, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol is sourced from PubChem (CID 59119410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).