[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride

C26H32ClNO3 — CID 110185098

IUPAC[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
SMILESCOc1cccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)c1.[Cl-]
InChIInChI=1S/C26H31NO3.ClH/c1-20(27-17-7-11-21-10-6-12-25(18-21)29-2)26(28)23-13-15-24(16-14-23)30-19-22-8-4-3-5-9-22;/h3-6,8-10,12-16,18,20,26-28H,7,11,17,19H2,1-2H3;1H
InChIKeyFOYPYIKIACELGG-UHFFFAOYSA-N
MW442.00 g/mol
LogP0.90
Rot. Bonds11

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

[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride (PubChem CID 110185098) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
PubChem CID110185098
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
SMILESCOc1cccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)c1.[Cl-]
InChIInChI=1S/C26H31NO3.ClH/c1-20(27-17-7-11-21-10-6-12-25(18-21)29-2)26(28)23-13-15-24(16-14-23)30-19-22-8-4-3-5-9-22;/h3-6,8-10,12-16,18,20,26-28H,7,11,17,19H2,1-2H3;1H
InChIKeyFOYPYIKIACELGG-UHFFFAOYSA-N
XLogP0.90
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxyphenyl)propyl]azanium chloride
CID 110185130
3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
CID 110185116
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
CID 110185128
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
2-amino-1-[4-[(3-methoxyphenyl)methoxy]phenyl]propan-1-ol
CID 110185097
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
CID 110185524
3-(3-methoxyphenyl)propyl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110184914
[3-hydroxy-3-(4-methoxyphenyl)propyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174260
[4-[(4-chlorophenyl)methoxy]phenyl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311627
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
CID 69204493
1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride (CID 110185098) is [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride is COc1cccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)c1.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride?
The InChIKey is FOYPYIKIACELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c1-20(27-17-7-11-21-10-6-12-25(18-21)29-2)26(28)23-13-15-24(16-14-23)30-19-22-8-4-3-5-9-22;/h3-6,8-10,12-16,18,20,26-28H,7,11,17,19H2,1-2H3;1H.
What are the key properties of [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride?
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride has a molecular weight of 442.00 g/mol, XLogP of 0.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 110185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).