2-[3-(iodomethyl)-2-methylanilino]benzoic acid

C15H14INO2 — CID 129146645

IUPAC2-[3-(iodomethyl)-2-methylanilino]benzoic acid
SMILESCc1c(CI)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H14INO2/c1-10-11(9-16)5-4-8-13(10)17-14-7-3-2-6-12(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyCGSVXJUGVQNXBC-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(iodomethyl)-2-methylanilino]benzoic acid

2-[3-(iodomethyl)-2-methylanilino]benzoic acid (PubChem CID 129146645) has the molecular formula C15H14INO2 and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-[3-(iodomethyl)-2-methylanilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(iodomethyl)-2-methylanilino]benzoic acid
PubChem CID129146645
Molecular FormulaC15H14INO2
Molecular Weight367.19 g/mol
Exact Mass367.01
IUPAC Name2-[3-(iodomethyl)-2-methylanilino]benzoic acid
SMILESCc1c(CI)cccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C15H14INO2/c1-10-11(9-16)5-4-8-13(10)17-14-7-3-2-6-12(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyCGSVXJUGVQNXBC-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)-2-methylanilino]benzoic acid
CID 610738
CID 10739949
CID 10739949
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
deuterio 2-(2,3-dimethylanilino)benzoate
CID 175757896
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
bis(2-(2,3-dimethylanilino)benzoic acid);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139205083
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837

Frequently Asked Questions

What is the IUPAC name of 2-[3-(iodomethyl)-2-methylanilino]benzoic acid?
The IUPAC name of 2-[3-(iodomethyl)-2-methylanilino]benzoic acid (CID 129146645) is 2-[3-(iodomethyl)-2-methylanilino]benzoic acid.
What is the SMILES notation for 2-[3-(iodomethyl)-2-methylanilino]benzoic acid?
The canonical SMILES for 2-[3-(iodomethyl)-2-methylanilino]benzoic acid is Cc1c(CI)cccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(iodomethyl)-2-methylanilino]benzoic acid?
The InChIKey is CGSVXJUGVQNXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2/c1-10-11(9-16)5-4-8-13(10)17-14-7-3-2-6-12(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-(iodomethyl)-2-methylanilino]benzoic acid?
2-[3-(iodomethyl)-2-methylanilino]benzoic acid has a molecular weight of 367.19 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(iodomethyl)-2-methylanilino]benzoic acid is sourced from PubChem (CID 129146645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).