benzyl 3-(2-iodoanilino)-2-methylpropanoate

C17H18INO2 — CID 106483912

IUPACbenzyl 3-(2-iodoanilino)-2-methylpropanoate
SMILESCC(CNc1ccccc1I)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18INO2/c1-13(11-19-16-10-6-5-9-15(16)18)17(20)21-12-14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3
InChIKeyDNXRHGKZBKZVAZ-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.08
Rot. Bonds6

About benzyl 3-(2-iodoanilino)-2-methylpropanoate

benzyl 3-(2-iodoanilino)-2-methylpropanoate (PubChem CID 106483912) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is benzyl 3-(2-iodoanilino)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2-iodoanilino)-2-methylpropanoate
PubChem CID106483912
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Namebenzyl 3-(2-iodoanilino)-2-methylpropanoate
SMILESCC(CNc1ccccc1I)C(=O)OCc1ccccc1
InChIInChI=1S/C17H18INO2/c1-13(11-19-16-10-6-5-9-15(16)18)17(20)21-12-14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3
InChIKeyDNXRHGKZBKZVAZ-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-iodoanilino)-2-methylpropanoate?
The IUPAC name of benzyl 3-(2-iodoanilino)-2-methylpropanoate (CID 106483912) is benzyl 3-(2-iodoanilino)-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(2-iodoanilino)-2-methylpropanoate?
The canonical SMILES for benzyl 3-(2-iodoanilino)-2-methylpropanoate is CC(CNc1ccccc1I)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-iodoanilino)-2-methylpropanoate?
The InChIKey is DNXRHGKZBKZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-13(11-19-16-10-6-5-9-15(16)18)17(20)21-12-14-7-3-2-4-8-14/h2-10,13,19H,11-12H2,1H3.
What are the key properties of benzyl 3-(2-iodoanilino)-2-methylpropanoate?
benzyl 3-(2-iodoanilino)-2-methylpropanoate has a molecular weight of 395.24 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-iodoanilino)-2-methylpropanoate is sourced from PubChem (CID 106483912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).