1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol

C16H18Cl2NO3+ — CID 144638569

IUPAC1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cc2c(Cl)c[nH+]cc2Cl)cc1OC
InChIInChI=1S/C16H17Cl2NO3/c1-16(20,7-11-12(17)8-19-9-13(11)18)10-4-5-14(21-2)15(6-10)22-3/h4-6,8-9,20H,7H2,1-3H3/p+1
InChIKeyTYFIFFZATKHBKU-UHFFFAOYSA-O
MW343.23 g/mol
LogP3.27
Rot. Bonds5

About 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol

1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol (PubChem CID 144638569) has the molecular formula C16H18Cl2NO3+ and a molecular weight of 343.23 g/mol. Its IUPAC name is 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol
PubChem CID144638569
Molecular FormulaC16H18Cl2NO3+
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol
SMILESCOc1ccc(C(C)(O)Cc2c(Cl)c[nH+]cc2Cl)cc1OC
InChIInChI=1S/C16H17Cl2NO3/c1-16(20,7-11-12(17)8-19-9-13(11)18)10-4-5-14(21-2)15(6-10)22-3/h4-6,8-9,20H,7H2,1-3H3/p+1
InChIKeyTYFIFFZATKHBKU-UHFFFAOYSA-O
XLogP3.27
TPSA52.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
2-(3,4-dimethoxyphenyl)-6,6,6-trifluorohexan-2-ol
CID 116535938
1-cyclobutyl-2-(3,4-dimethoxyphenyl)propan-2-ol
CID 113490189
2-(3,4-dimethoxyphenyl)-1-(2-methoxyethylamino)propan-2-ol
CID 62773797
2-(4-chloro-3-methoxyphenyl)hex-5-en-2-ol
CID 104656196
2-(3,4-dimethylphenyl)-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 65146874
1-amino-2-(3-ethoxy-4-methoxyphenyl)propan-2-ol
CID 19358537
1-(2,6-dichlorophenyl)-2-(2-methoxyphenyl)propan-2-ol
CID 65144676
(2R)-2-(4-methoxy-3-methylphenyl)butan-2-ol
CID 97294196
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
1-(3,4-dimethoxyphenyl)-1-phenylethanol
CID 55116125
2-(4-chloro-3-methoxyphenyl)-1-(cyclopropylamino)propan-2-ol
CID 79697533

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol?
The IUPAC name of 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol (CID 144638569) is 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol is COc1ccc(C(C)(O)Cc2c(Cl)c[nH+]cc2Cl)cc1OC.
What is the InChIKey of 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol?
The InChIKey is TYFIFFZATKHBKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17Cl2NO3/c1-16(20,7-11-12(17)8-19-9-13(11)18)10-4-5-14(21-2)15(6-10)22-3/h4-6,8-9,20H,7H2,1-3H3/p+1.
What are the key properties of 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol?
1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol has a molecular weight of 343.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloropyridin-1-ium-4-yl)-2-(3,4-dimethoxyphenyl)propan-2-ol is sourced from PubChem (CID 144638569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).