3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol

C20H24IN3O2 — CID 142041182

IUPAC3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1ccc(O)c(N2CCN(C3Cc4c(I)cccc4CC3O)CC2)c1
InChIInChI=1S/C20H24IN3O2/c21-16-3-1-2-13-10-20(26)18(12-15(13)16)24-8-6-23(7-9-24)17-11-14(22)4-5-19(17)25/h1-5,11,18,20,25-26H,6-10,12,22H2
InChIKeyWYMFRJXFNQNFLL-UHFFFAOYSA-N
MW465.34 g/mol
LogP2.23
Rot. Bonds2

About 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol

3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 142041182) has the molecular formula C20H24IN3O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID142041182
Molecular FormulaC20H24IN3O2
Molecular Weight465.34 g/mol
Exact Mass465.09
IUPAC Name3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1ccc(O)c(N2CCN(C3Cc4c(I)cccc4CC3O)CC2)c1
InChIInChI=1S/C20H24IN3O2/c21-16-3-1-2-13-10-20(26)18(12-15(13)16)24-8-6-23(7-9-24)17-11-14(22)4-5-19(17)25/h1-5,11,18,20,25-26H,6-10,12,22H2
InChIKeyWYMFRJXFNQNFLL-UHFFFAOYSA-N
XLogP2.23
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (CID 142041182) is 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is Nc1ccc(O)c(N2CCN(C3Cc4c(I)cccc4CC3O)CC2)c1.
What is the InChIKey of 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is WYMFRJXFNQNFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN3O2/c21-16-3-1-2-13-10-20(26)18(12-15(13)16)24-8-6-23(7-9-24)17-11-14(22)4-5-19(17)25/h1-5,11,18,20,25-26H,6-10,12,22H2.
What are the key properties of 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 465.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-amino-2-hydroxyphenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 142041182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).