4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C24H34FNO4 — CID 13375593

IUPAC4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCCCCCOCCCc2ccccc2F)ccc1O
InChIInChI=1S/C24H34FNO4/c25-22-10-4-3-8-19(22)9-7-15-30-14-6-2-1-5-13-26-17-24(29)20-11-12-23(28)21(16-20)18-27/h3-4,8,10-12,16,24,26-29H,1-2,5-7,9,13-15,17-18H2
InChIKeyVFNJHWBSKASQSA-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.86
Rot. Bonds15

About 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 13375593) has the molecular formula C24H34FNO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID13375593
Molecular FormulaC24H34FNO4
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(C(O)CNCCCCCCOCCCc2ccccc2F)ccc1O
InChIInChI=1S/C24H34FNO4/c25-22-10-4-3-8-19(22)9-7-15-30-14-6-2-1-5-13-26-17-24(29)20-11-12-23(28)21(16-20)18-27/h3-4,8,10-12,16,24,26-29H,1-2,5-7,9,13-15,17-18H2
InChIKeyVFNJHWBSKASQSA-UHFFFAOYSA-N
XLogP3.86
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-quinolin-2-ylbutoxy)hexylamino]ethyl]phenol
CID 54040835
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 142890282
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;2-methylnaphthalen-1-ol
CID 123745405
2-[2-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]phenyl]acetic acid
CID 142890261

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 13375593) is 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(C(O)CNCCCCCCOCCCc2ccccc2F)ccc1O.
What is the InChIKey of 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is VFNJHWBSKASQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO4/c25-22-10-4-3-8-19(22)9-7-15-30-14-6-2-1-5-13-26-17-24(29)20-11-12-23(28)21(16-20)18-27/h3-4,8,10-12,16,24,26-29H,1-2,5-7,9,13-15,17-18H2.
What are the key properties of 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 419.54 g/mol, XLogP of 3.86, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[3-(2-fluorophenyl)propoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 13375593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).