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

C20H24IN3O — CID 70121675

IUPAC(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1ccccc1N1CCN(C2Cc3c(I)cccc3C[C@@H]2O)CC1
InChIInChI=1S/C20H24IN3O/c21-16-5-3-4-14-12-20(25)19(13-15(14)16)24-10-8-23(9-11-24)18-7-2-1-6-17(18)22/h1-7,19-20,25H,8-13,22H2/t19?,20-/m0/s1
InChIKeyFNTGVCJLLVNLSP-ANYOKISRSA-N
MW449.34 g/mol
LogP2.52
Rot. Bonds2

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

(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70121675) has the molecular formula C20H24IN3O and a molecular weight of 449.34 g/mol. Its IUPAC name is (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70121675
Molecular FormulaC20H24IN3O
Molecular Weight449.34 g/mol
Exact Mass449.10
IUPAC Name(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1ccccc1N1CCN(C2Cc3c(I)cccc3C[C@@H]2O)CC1
InChIInChI=1S/C20H24IN3O/c21-16-5-3-4-14-12-20(25)19(13-15(14)16)24-10-8-23(9-11-24)18-7-2-1-6-17(18)22/h1-7,19-20,25H,8-13,22H2/t19?,20-/m0/s1
InChIKeyFNTGVCJLLVNLSP-ANYOKISRSA-N
XLogP2.52
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70121675) is (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is Nc1ccccc1N1CCN(C2Cc3c(I)cccc3C[C@@H]2O)CC1.
What is the InChIKey of (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is FNTGVCJLLVNLSP-ANYOKISRSA-N. The full InChI is InChI=1S/C20H24IN3O/c21-16-5-3-4-14-12-20(25)19(13-15(14)16)24-10-8-23(9-11-24)18-7-2-1-6-17(18)22/h1-7,19-20,25H,8-13,22H2/t19?,20-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol?
(2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 449.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-iodo-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70121675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).