2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid

C13H17I2NO2 — CID 154154251

IUPAC2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid
SMILESCCCCC(Cc1cc(I)c(N)c(I)c1)C(=O)O
InChIInChI=1S/C13H17I2NO2/c1-2-3-4-9(13(17)18)5-8-6-10(14)12(16)11(15)7-8/h6-7,9H,2-5,16H2,1H3,(H,17,18)
InChIKeyIYFJIFWUNZTFEA-UHFFFAOYSA-N
MW473.09 g/mol
LogP3.91
Rot. Bonds6

About 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid

2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid (PubChem CID 154154251) has the molecular formula C13H17I2NO2 and a molecular weight of 473.09 g/mol. Its IUPAC name is 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid
PubChem CID154154251
Molecular FormulaC13H17I2NO2
Molecular Weight473.09 g/mol
Exact Mass472.93
IUPAC Name2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid
SMILESCCCCC(Cc1cc(I)c(N)c(I)c1)C(=O)O
InChIInChI=1S/C13H17I2NO2/c1-2-3-4-9(13(17)18)5-8-6-10(14)12(16)11(15)7-8/h6-7,9H,2-5,16H2,1H3,(H,17,18)
InChIKeyIYFJIFWUNZTFEA-UHFFFAOYSA-N
XLogP3.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.09
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87702087
CID 87702087
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CID 14250629
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
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5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
CID 104681094
2-[[4-hydroxy-3,5-bis(2-methylpropyl)phenyl]methyl]octadecanoic acid
CID 118513721
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
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CID 174821009
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CID 118862210

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid?
The IUPAC name of 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid (CID 154154251) is 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid is CCCCC(Cc1cc(I)c(N)c(I)c1)C(=O)O.
What is the InChIKey of 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid?
The InChIKey is IYFJIFWUNZTFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17I2NO2/c1-2-3-4-9(13(17)18)5-8-6-10(14)12(16)11(15)7-8/h6-7,9H,2-5,16H2,1H3,(H,17,18).
What are the key properties of 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid?
2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid has a molecular weight of 473.09 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid is sourced from PubChem (CID 154154251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).