4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C25H30N2O5 — CID 59119423

IUPAC4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1OC
InChIInChI=1S/C25H30N2O5/c1-31-24-10-8-21(14-25(24)32-2)27-20-6-3-17(4-7-20)11-12-26-15-23(30)18-5-9-22(29)19(13-18)16-28/h3-10,13-14,23,26-30H,11-12,15-16H2,1-2H3
InChIKeyCBBMXOMRCLYDNX-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.51
Rot. Bonds11

About 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 59119423) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID59119423
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCOc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1OC
InChIInChI=1S/C25H30N2O5/c1-31-24-10-8-21(14-25(24)32-2)27-20-6-3-17(4-7-20)11-12-26-15-23(30)18-5-9-22(29)19(13-18)16-28/h3-10,13-14,23,26-30H,11-12,15-16H2,1-2H3
InChIKeyCBBMXOMRCLYDNX-UHFFFAOYSA-N
XLogP3.51
TPSA103.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
2-[4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]anilino]phenyl]-3-methyl-1H-pyrazol-5-one
CID 59119441
methyl 4-[3-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933215
methyl 4-[3-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]benzoate
CID 67933221
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 59119423) is 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is COc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1OC.
What is the InChIKey of 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is CBBMXOMRCLYDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-31-24-10-8-21(14-25(24)32-2)27-20-6-3-17(4-7-20)11-12-26-15-23(30)18-5-9-22(29)19(13-18)16-28/h3-10,13-14,23,26-30H,11-12,15-16H2,1-2H3.
What are the key properties of 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 438.52 g/mol, XLogP of 3.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 59119423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).