4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride

C24H26ClI2NO2 — CID 44537330

IUPAC4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
SMILESCC(C)c1cc(Oc2c(I)cc(CCNCc3ccccc3)cc2I)ccc1O.Cl
InChIInChI=1S/C24H25I2NO2.ClH/c1-16(2)20-14-19(8-9-23(20)28)29-24-21(25)12-18(13-22(24)26)10-11-27-15-17-6-4-3-5-7-17;/h3-9,12-14,16,27-28H,10-11,15H2,1-2H3;1H
InChIKeyGKAFLWLDLIMRQK-UHFFFAOYSA-N
MW649.74 g/mol
LogP7.27
Rot. Bonds8

About 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride

4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride (PubChem CID 44537330) has the molecular formula C24H26ClI2NO2 and a molecular weight of 649.74 g/mol. Its IUPAC name is 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
PubChem CID44537330
Molecular FormulaC24H26ClI2NO2
Molecular Weight649.74 g/mol
Exact Mass648.97
IUPAC Name4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
SMILESCC(C)c1cc(Oc2c(I)cc(CCNCc3ccccc3)cc2I)ccc1O.Cl
InChIInChI=1S/C24H25I2NO2.ClH/c1-16(2)20-14-19(8-9-23(20)28)29-24-21(25)12-18(13-22(24)26)10-11-27-15-17-6-4-3-5-7-17;/h3-9,12-14,16,27-28H,10-11,15H2,1-2H3;1H
InChIKeyGKAFLWLDLIMRQK-UHFFFAOYSA-N
XLogP7.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
CID 142200793
N-[(3,4-diethoxy-5-iodophenyl)methyl]-2-phenylethanamine;hydrochloride
CID 2982533
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
CID 68534585
4-(3-phenylphenoxy)-2-propan-2-ylphenol
CID 21466339
4-methoxy-2-[(2-phenylethylamino)methyl]phenol
CID 28615660
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
CID 87656600
4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol
CID 89281691
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The IUPAC name of 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride (CID 44537330) is 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride.
What is the SMILES notation for 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The canonical SMILES for 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride is CC(C)c1cc(Oc2c(I)cc(CCNCc3ccccc3)cc2I)ccc1O.Cl.
What is the InChIKey of 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
The InChIKey is GKAFLWLDLIMRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25I2NO2.ClH/c1-16(2)20-14-19(8-9-23(20)28)29-24-21(25)12-18(13-22(24)26)10-11-27-15-17-6-4-3-5-7-17;/h3-9,12-14,16,27-28H,10-11,15H2,1-2H3;1H.
What are the key properties of 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride?
4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride has a molecular weight of 649.74 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride is sourced from PubChem (CID 44537330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).