4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

C25H30N2O4 — CID 10202462

IUPAC4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1
InChIKeyBQNVZSJNDSEQKD-LOSJGSFVSA-N
MW422.53 g/mol
LogP2.90
Rot. Bonds11

About 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol

4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 10202462) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
PubChem CID10202462
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1
InChIKeyBQNVZSJNDSEQKD-LOSJGSFVSA-N
XLogP2.90
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
4-[3-amino-1-hydroxy-4-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]butyl]-2-(hydroxymethyl)phenol
CID 57021929
4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol
CID 69230233
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
4-[2-[2-[4-(4-benzylpiperidin-1-yl)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 90644146
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol (CID 10202462) is 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
The InChIKey is BQNVZSJNDSEQKD-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol?
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 422.53 g/mol, XLogP of 2.90, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 10202462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).