methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate

C19H22INO3 — CID 44522721

IUPACmethyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(I)c2)cc1
InChIInChI=1S/C19H22INO3/c1-13(10-14-6-8-15(9-7-14)19(23)24-2)21-12-18(22)16-4-3-5-17(20)11-16/h3-9,11,13,18,21-22H,10,12H2,1-2H3
InChIKeySIBBJKDLPOEAMV-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.33
Rot. Bonds7

About methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate

methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate (PubChem CID 44522721) has the molecular formula C19H22INO3 and a molecular weight of 439.29 g/mol. Its IUPAC name is methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
PubChem CID44522721
Molecular FormulaC19H22INO3
Molecular Weight439.29 g/mol
Exact Mass439.06
IUPAC Namemethyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(I)c2)cc1
InChIInChI=1S/C19H22INO3/c1-13(10-14-6-8-15(9-7-14)19(23)24-2)21-12-18(22)16-4-3-5-17(20)11-16/h3-9,11,13,18,21-22H,10,12H2,1-2H3
InChIKeySIBBJKDLPOEAMV-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
methyl 4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 12816504
methyl 4-[(2R)-2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]benzoate;hydrochloride
CID 22821087
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309
methyl 4-[2-[[2-hydroxy-2-(4-methyl-1,3-oxazol-5-yl)ethyl]amino]propyl]benzoate
CID 14076230
methyl 4-[2-[[(2R)-2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]propyl]benzoate
CID 70545400
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-ethylphenyl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70559473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate (CID 44522721) is methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cccc(I)c2)cc1.
What is the InChIKey of methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate?
The InChIKey is SIBBJKDLPOEAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO3/c1-13(10-14-6-8-15(9-7-14)19(23)24-2)21-12-18(22)16-4-3-5-17(20)11-16/h3-9,11,13,18,21-22H,10,12H2,1-2H3.
What are the key properties of methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate?
methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate has a molecular weight of 439.29 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-hydroxy-2-(3-iodophenyl)ethyl]amino]propyl]benzoate is sourced from PubChem (CID 44522721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).