ethyl 2-amino-5-(4-iodoanilino)benzoate

C15H15IN2O2 — CID 63425715

IUPACethyl 2-amino-5-(4-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2ccc(I)cc2)ccc1N
InChIInChI=1S/C15H15IN2O2/c1-2-20-15(19)13-9-12(7-8-14(13)17)18-11-5-3-10(16)4-6-11/h3-9,18H,2,17H2,1H3
InChIKeyNSZGHYYTWAWBMW-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.79
Rot. Bonds4

About ethyl 2-amino-5-(4-iodoanilino)benzoate

ethyl 2-amino-5-(4-iodoanilino)benzoate (PubChem CID 63425715) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-iodoanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-iodoanilino)benzoate
PubChem CID63425715
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Nameethyl 2-amino-5-(4-iodoanilino)benzoate
SMILESCCOC(=O)c1cc(Nc2ccc(I)cc2)ccc1N
InChIInChI=1S/C15H15IN2O2/c1-2-20-15(19)13-9-12(7-8-14(13)17)18-11-5-3-10(16)4-6-11/h3-9,18H,2,17H2,1H3
InChIKeyNSZGHYYTWAWBMW-UHFFFAOYSA-N
XLogP3.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-iodoanilino)benzoic acid
CID 60988591
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
ethyl 2-amino-5-(2-ethylanilino)benzoate
CID 63425437
ethyl 2-amino-5-(3-bromo-2-methylanilino)benzoate
CID 107637696
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547
methyl 2-amino-5-(3-iodoanilino)benzoate
CID 63425538
ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656
ethyl 2-amino-5-(2,3-dichloroanilino)benzoate
CID 63425312
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
hexyl 2-amino-5-(4-aminoanilino)benzoate
CID 142593390
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
CID 63423124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-iodoanilino)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-iodoanilino)benzoate (CID 63425715) is ethyl 2-amino-5-(4-iodoanilino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-iodoanilino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-iodoanilino)benzoate is CCOC(=O)c1cc(Nc2ccc(I)cc2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-iodoanilino)benzoate?
The InChIKey is NSZGHYYTWAWBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c1-2-20-15(19)13-9-12(7-8-14(13)17)18-11-5-3-10(16)4-6-11/h3-9,18H,2,17H2,1H3.
What are the key properties of ethyl 2-amino-5-(4-iodoanilino)benzoate?
ethyl 2-amino-5-(4-iodoanilino)benzoate has a molecular weight of 382.20 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-iodoanilino)benzoate is sourced from PubChem (CID 63425715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).