ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate

C16H17IN2O2 — CID 89343263

IUPACethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(CI)ccc2N)cc1
InChIInChI=1S/C16H17IN2O2/c1-2-21-16(20)12-4-6-13(7-5-12)19-15-9-11(10-17)3-8-14(15)18/h3-9,19H,2,10,18H2,1H3
InChIKeyFEWYVDXBDRPPIH-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.12
Rot. Bonds5

About ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate

ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate (PubChem CID 89343263) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
PubChem CID89343263
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Nameethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(CI)ccc2N)cc1
InChIInChI=1S/C16H17IN2O2/c1-2-21-16(20)12-4-6-13(7-5-12)19-15-9-11(10-17)3-8-14(15)18/h3-9,19H,2,10,18H2,1H3
InChIKeyFEWYVDXBDRPPIH-UHFFFAOYSA-N
XLogP4.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-(2,5-difluoroanilino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate?
The IUPAC name of ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate (CID 89343263) is ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate.
What is the SMILES notation for ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate?
The canonical SMILES for ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate is CCOC(=O)c1ccc(Nc2cc(CI)ccc2N)cc1.
What is the InChIKey of ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate?
The InChIKey is FEWYVDXBDRPPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-2-21-16(20)12-4-6-13(7-5-12)19-15-9-11(10-17)3-8-14(15)18/h3-9,19H,2,10,18H2,1H3.
What are the key properties of ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate?
ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate has a molecular weight of 396.23 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate is sourced from PubChem (CID 89343263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).