4-[(2-iodoanilino)methyl]benzoic acid

C14H12INO2 — CID 62217620

IUPAC4-[(2-iodoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccccc2I)cc1
InChIInChI=1S/C14H12INO2/c15-12-3-1-2-4-13(12)16-9-10-5-7-11(8-6-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyMLCMINLTPSYFDA-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.60
Rot. Bonds4

About 4-[(2-iodoanilino)methyl]benzoic acid

4-[(2-iodoanilino)methyl]benzoic acid (PubChem CID 62217620) has the molecular formula C14H12INO2 and a molecular weight of 353.16 g/mol. Its IUPAC name is 4-[(2-iodoanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-iodoanilino)methyl]benzoic acid
PubChem CID62217620
Molecular FormulaC14H12INO2
Molecular Weight353.16 g/mol
Exact Mass352.99
IUPAC Name4-[(2-iodoanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccccc2I)cc1
InChIInChI=1S/C14H12INO2/c15-12-3-1-2-4-13(12)16-9-10-5-7-11(8-6-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyMLCMINLTPSYFDA-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
2-iodo-N-[(4-methylphenyl)methyl]aniline
CID 28878568
4-[(2-iodophenyl)carbamoyl]benzoic acid
CID 43386509
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
N-benzyl-2,3-dimethylaniline;terephthalic acid
CID 175448533
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
4-[[2-[2-(dimethylamino)ethyl]anilino]methyl]benzoic acid
CID 122033254
4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624
2-iodo-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 28878595
4-[(2-iodoanilino)methyl]benzene-1,2-diol
CID 28978220
4-[(2-carbamimidoylanilino)methyl]benzoic acid;hydrochloride
CID 82253623

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodoanilino)methyl]benzoic acid?
The IUPAC name of 4-[(2-iodoanilino)methyl]benzoic acid (CID 62217620) is 4-[(2-iodoanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-iodoanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-iodoanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccccc2I)cc1.
What is the InChIKey of 4-[(2-iodoanilino)methyl]benzoic acid?
The InChIKey is MLCMINLTPSYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO2/c15-12-3-1-2-4-13(12)16-9-10-5-7-11(8-6-10)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[(2-iodoanilino)methyl]benzoic acid?
4-[(2-iodoanilino)methyl]benzoic acid has a molecular weight of 353.16 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodoanilino)methyl]benzoic acid is sourced from PubChem (CID 62217620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).