3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride

C19H25ClFNO2 — CID 110186082

IUPAC3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(C(O)C(C)[NH2+]CCCc2ccc(F)cc2)cc1O.[Cl-]
InChIInChI=1S/C19H24FNO2.ClH/c1-13-5-8-16(12-18(13)22)19(23)14(2)21-11-3-4-15-6-9-17(20)10-7-15;/h5-10,12,14,19,21-23H,3-4,11H2,1-2H3;1H
InChIKeyJGQOSKWXYPWPGU-UHFFFAOYSA-N
MW353.87 g/mol
LogP-0.54
Rot. Bonds7

About 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride

3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride (PubChem CID 110186082) has the molecular formula C19H25ClFNO2 and a molecular weight of 353.87 g/mol. Its IUPAC name is 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
PubChem CID110186082
Molecular FormulaC19H25ClFNO2
Molecular Weight353.87 g/mol
Exact Mass353.16
IUPAC Name3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
SMILESCc1ccc(C(O)C(C)[NH2+]CCCc2ccc(F)cc2)cc1O.[Cl-]
InChIInChI=1S/C19H24FNO2.ClH/c1-13-5-8-16(12-18(13)22)19(23)14(2)21-11-3-4-15-6-9-17(20)10-7-15;/h5-10,12,14,19,21-23H,3-4,11H2,1-2H3;1H
InChIKeyJGQOSKWXYPWPGU-UHFFFAOYSA-N
XLogP-0.54
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
3-(2,3-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]azanium chloride
CID 110185530
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
CID 110185128
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185130
4-[2-[(4-fluorophenyl)methylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184271
[1-hydroxy-1-(4-hydroxy-3-methylphenyl)propan-2-yl]-(4-phenylbutan-2-yl)azanium chloride
CID 110184058
5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2-methylphenol
CID 110186079
5-fluoro-2-methylphenol
CID 2774616
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
5-(2-hydroxy-3-methylbutyl)-2-methylphenol
CID 129174198
5-[2-(3-hydroxy-4-methylphenyl)ethyl]-2-methylphenol
CID 138664749
5-[(2R)-1-hydroxypropan-2-yl]-2-methylphenol
CID 130678232

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride?
The IUPAC name of 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride (CID 110186082) is 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride is Cc1ccc(C(O)C(C)[NH2+]CCCc2ccc(F)cc2)cc1O.[Cl-].
What is the InChIKey of 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride?
The InChIKey is JGQOSKWXYPWPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2.ClH/c1-13-5-8-16(12-18(13)22)19(23)14(2)21-11-3-4-15-6-9-17(20)10-7-15;/h5-10,12,14,19,21-23H,3-4,11H2,1-2H3;1H.
What are the key properties of 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride?
3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride has a molecular weight of 353.87 g/mol, XLogP of -0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110186082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).