2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol

C18H21NO4 — CID 89040051

IUPAC2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol
SMILESNc1cc(/C=C\c2cc(CO)cc(OCCO)c2)ccc1CO
InChIInChI=1S/C18H21NO4/c19-18-10-13(3-4-16(18)12-22)1-2-14-7-15(11-21)9-17(8-14)23-6-5-20/h1-4,7-10,20-22H,5-6,11-12,19H2/b2-1-
InChIKeyPUPIBNDVDFZPIM-UPHRSURJSA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol

2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol (PubChem CID 89040051) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol
PubChem CID89040051
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol
SMILESNc1cc(/C=C\c2cc(CO)cc(OCCO)c2)ccc1CO
InChIInChI=1S/C18H21NO4/c19-18-10-13(3-4-16(18)12-22)1-2-14-7-15(11-21)9-17(8-14)23-6-5-20/h1-4,7-10,20-22H,5-6,11-12,19H2/b2-1-
InChIKeyPUPIBNDVDFZPIM-UPHRSURJSA-N
XLogP1.79
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Aminophenyl)methoxy]-2-fluoro-3,6-dimethylphenol
CID 117724731
4-[(2-Aminophenyl)methoxy]-3-fluoro-2,5-dimethylphenol
CID 117724738
4-[(2-Aminophenyl)methoxy]-2-ethyl-3-fluoro-5-methylphenol
CID 144784933
2-[(3,5-Dimethylphenoxy)methyl]-4-fluoroaniline
CID 43382232
1-(2-Aminophenyl)-2-(3-fluorophenoxy)ethanol
CID 55055688
[3-[(2-Amino-6-fluorophenyl)methoxy]phenyl]methanol
CID 55200960
[3-[(2-Amino-5-fluorophenyl)methoxy]phenyl]methanol
CID 61679592
[3-[4-Amino-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 61679723
1-(2-Aminophenyl)-2-(2-fluorophenoxy)ethanol
CID 62264760
1-(2-Aminophenyl)-2-(2,4-difluorophenoxy)ethanol
CID 62265789
1-(2-Aminophenyl)-2-(4-fluorophenoxy)ethanol
CID 62267016
1-(3-Aminophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 62268463

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol?
The IUPAC name of 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol (CID 89040051) is 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol?
The canonical SMILES for 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol is Nc1cc(/C=C\c2cc(CO)cc(OCCO)c2)ccc1CO.
What is the InChIKey of 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol?
The InChIKey is PUPIBNDVDFZPIM-UPHRSURJSA-N. The full InChI is InChI=1S/C18H21NO4/c19-18-10-13(3-4-16(18)12-22)1-2-14-7-15(11-21)9-17(8-14)23-6-5-20/h1-4,7-10,20-22H,5-6,11-12,19H2/b2-1-.
What are the key properties of 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol?
2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol has a molecular weight of 315.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-[3-amino-4-(hydroxymethyl)phenyl]ethenyl]-5-(hydroxymethyl)phenoxy]ethanol is sourced from PubChem (CID 89040051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).