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

C27H34ClNO4 — CID 110185116

IUPAC3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
SMILESCOc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1OC.[Cl-]
InChIInChI=1S/C27H33NO4.ClH/c1-20(28-17-7-10-21-11-16-25(30-2)26(18-21)31-3)27(29)23-12-14-24(15-13-23)32-19-22-8-5-4-6-9-22;/h4-6,8-9,11-16,18,20,27-29H,7,10,17,19H2,1-3H3;1H
InChIKeyDPYWLVKOWNVKEB-UHFFFAOYSA-N
MW472.03 g/mol
LogP0.90
Rot. Bonds12

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

3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride (PubChem CID 110185116) has the molecular formula C27H34ClNO4 and a molecular weight of 472.03 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
PubChem CID110185116
Molecular FormulaC27H34ClNO4
Molecular Weight472.03 g/mol
Exact Mass471.22
IUPAC Name3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
SMILESCOc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1OC.[Cl-]
InChIInChI=1S/C27H33NO4.ClH/c1-20(28-17-7-10-21-11-16-25(30-2)26(18-21)31-3)27(29)23-12-14-24(15-13-23)32-19-22-8-5-4-6-9-22;/h4-6,8-9,11-16,18,20,27-29H,7,10,17,19H2,1-3H3;1H
InChIKeyDPYWLVKOWNVKEB-UHFFFAOYSA-N
XLogP0.90
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185098
[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
(1S)-1-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethanol
CID 78933373
[(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 14456864
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
[4-[(4-chlorophenyl)methoxy]phenyl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311627
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
1-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43503631
[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride
CID 110184904

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride (CID 110185116) is 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride is COc1ccc(CCC[NH2+]C(C)C(O)c2ccc(OCc3ccccc3)cc2)cc1OC.[Cl-].
What is the InChIKey of 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride?
The InChIKey is DPYWLVKOWNVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4.ClH/c1-20(28-17-7-10-21-11-16-25(30-2)26(18-21)31-3)27(29)23-12-14-24(15-13-23)32-19-22-8-5-4-6-9-22;/h4-6,8-9,11-16,18,20,27-29H,7,10,17,19H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride?
3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride has a molecular weight of 472.03 g/mol, XLogP of 0.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride is sourced from PubChem (CID 110185116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).