2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol

C21H19ClN2O4 — CID 137307258

IUPAC2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
SMILESOCCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C21H19ClN2O4/c22-14-5-6-18(26)16(11-14)17-9-13(10-20(24-17)23-7-2-8-25)15-3-1-4-19-21(15)28-12-27-19/h1,3-6,9-11,25-26H,2,7-8,12H2,(H,23,24)
InChIKeyPMIVEZBETPGVDL-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.30
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol

2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol (PubChem CID 137307258) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
PubChem CID137307258
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol
SMILESOCCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C21H19ClN2O4/c22-14-5-6-18(26)16(11-14)17-9-13(10-20(24-17)23-7-2-8-25)15-3-1-4-19-21(15)28-12-27-19/h1,3-6,9-11,25-26H,2,7-8,12H2,(H,23,24)
InChIKeyPMIVEZBETPGVDL-UHFFFAOYSA-N
XLogP4.30
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307325
4-[[4-(1,3-benzodioxol-4-yl)-6-(5-bromo-2-hydroxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137290777
N-[2-[[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-2-pyridinyl]amino]ethyl]acetamide
CID 137307327
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
2-[4-(1,3-benzodioxol-5-yl)-6-(ethylamino)-2-pyridinyl]-4-chlorophenol
CID 137307190
2-[4-(2,6-dichlorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-fluorophenol
CID 137290814
2-[4-(1,3-benzodioxol-4-yl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
CID 137307329
2-[4-(1,3-benzodioxol-5-yl)-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-pyridinyl]-4-chlorophenol
CID 137307213
4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
CID 137306942
2-[4-(1,3-benzodioxol-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-pyridinyl]-5-methoxyphenol
CID 137307343
1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
CID 137307121
N-[4-[2-(5-fluoro-2-hydroxyphenyl)-6-(3-hydroxypropylamino)-4-pyridinyl]phenyl]acetamide
CID 137290687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol (CID 137307258) is 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol is OCCCNc1cc(-c2cccc3c2OCO3)cc(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol?
The InChIKey is PMIVEZBETPGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-14-5-6-18(26)16(11-14)17-9-13(10-20(24-17)23-7-2-8-25)15-3-1-4-19-21(15)28-12-27-19/h1,3-6,9-11,25-26H,2,7-8,12H2,(H,23,24).
What are the key properties of 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol has a molecular weight of 398.85 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-chlorophenol is sourced from PubChem (CID 137307258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).