4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol

C25H30N2O4 — CID 69230233

IUPAC4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol
SMILESCc1c(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc(O)c1O
InChIInChI=1S/C25H30N2O4/c1-17-21(11-12-22(28)25(17)31)24(30)15-26-14-13-18-7-9-20(10-8-18)27-16-23(29)19-5-3-2-4-6-19/h2-12,23-24,26-31H,13-16H2,1H3
InChIKeyOFIQIKUPBAAJFC-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.42
Rot. Bonds10

About 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol

4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol (PubChem CID 69230233) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol
PubChem CID69230233
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol
SMILESCc1c(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc(O)c1O
InChIInChI=1S/C25H30N2O4/c1-17-21(11-12-22(28)25(17)31)24(30)15-26-14-13-18-7-9-20(10-8-18)27-16-23(29)19-5-3-2-4-6-19/h2-12,23-24,26-31H,13-16H2,1H3
InChIKeyOFIQIKUPBAAJFC-UHFFFAOYSA-N
XLogP3.42
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol with MolForge

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Related Compounds

4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
CID 71158727
1-(4-methylphenyl)-2-(2-phenylethylamino)ethanol
CID 112501683
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
ethane;2-[2-(4-ethenylphenyl)ethylamino]-1-phenylethanol
CID 144821977
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-3-methylbenzene-1,2-diol
CID 67042709
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537250
(2R)-2-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]propanoic acid
CID 67001965
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol (CID 69230233) is 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol is Cc1c(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc(O)c1O.
What is the InChIKey of 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol?
The InChIKey is OFIQIKUPBAAJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-21(11-12-22(28)25(17)31)24(30)15-26-14-13-18-7-9-20(10-8-18)27-16-23(29)19-5-3-2-4-6-19/h2-12,23-24,26-31H,13-16H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol?
4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol has a molecular weight of 422.53 g/mol, XLogP of 3.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol is sourced from PubChem (CID 69230233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).