2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol

C26H32N2O3 — CID 57395043

IUPAC2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C26H32N2O3/c29-19-24-16-23(10-11-25(24)30)26(31)18-28-15-13-21-6-8-22(9-7-21)17-27-14-12-20-4-2-1-3-5-20/h1-11,16,26-31H,12-15,17-19H2/t26-/m0/s1
InChIKeyMAHVPNQMFKXCMV-SANMLTNESA-N
MW420.55 g/mol
LogP3.08
Rot. Bonds12

About 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol

2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol (PubChem CID 57395043) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol
PubChem CID57395043
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol
SMILESOCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C26H32N2O3/c29-19-24-16-23(10-11-25(24)30)26(31)18-28-15-13-21-6-8-22(9-7-21)17-27-14-12-20-4-2-1-3-5-20/h1-11,16,26-31H,12-15,17-19H2/t26-/m0/s1
InChIKeyMAHVPNQMFKXCMV-SANMLTNESA-N
XLogP3.08
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol (CID 57395043) is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol is OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol?
The InChIKey is MAHVPNQMFKXCMV-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N2O3/c29-19-24-16-23(10-11-25(24)30)26(31)18-28-15-13-21-6-8-22(9-7-21)17-27-14-12-20-4-2-1-3-5-20/h1-11,16,26-31H,12-15,17-19H2/t26-/m0/s1.
What are the key properties of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol?
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol has a molecular weight of 420.55 g/mol, XLogP of 3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol is sourced from PubChem (CID 57395043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).