2-phenylethyl 2-amino-5-iodobenzoate

C15H14INO2 — CID 44829093

IUPAC2-phenylethyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OCCc1ccccc1
InChIInChI=1S/C15H14INO2/c16-12-6-7-14(17)13(10-12)15(18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,17H2
InChIKeySXNMSOTXSSTMRC-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.27
Rot. Bonds4

About 2-phenylethyl 2-amino-5-iodobenzoate

2-phenylethyl 2-amino-5-iodobenzoate (PubChem CID 44829093) has the molecular formula C15H14INO2 and a molecular weight of 367.19 g/mol. Its IUPAC name is 2-phenylethyl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-amino-5-iodobenzoate
PubChem CID44829093
Molecular FormulaC15H14INO2
Molecular Weight367.19 g/mol
Exact Mass367.01
IUPAC Name2-phenylethyl 2-amino-5-iodobenzoate
SMILESNc1ccc(I)cc1C(=O)OCCc1ccccc1
InChIInChI=1S/C15H14INO2/c16-12-6-7-14(17)13(10-12)15(18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,17H2
InChIKeySXNMSOTXSSTMRC-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
benzyl 2-bromo-5-iodobenzoate
CID 59166567
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569
cyclopropylmethyl 2-amino-5-iodobenzoate
CID 63111531
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
2-phenylethyl 2-formylbenzoate
CID 10587030
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
2-bromo-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 88766857
2-phenylethyl 2-acetamidobenzoate
CID 150228635

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-amino-5-iodobenzoate?
The IUPAC name of 2-phenylethyl 2-amino-5-iodobenzoate (CID 44829093) is 2-phenylethyl 2-amino-5-iodobenzoate.
What is the SMILES notation for 2-phenylethyl 2-amino-5-iodobenzoate?
The canonical SMILES for 2-phenylethyl 2-amino-5-iodobenzoate is Nc1ccc(I)cc1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-amino-5-iodobenzoate?
The InChIKey is SXNMSOTXSSTMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2/c16-12-6-7-14(17)13(10-12)15(18)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,17H2.
What are the key properties of 2-phenylethyl 2-amino-5-iodobenzoate?
2-phenylethyl 2-amino-5-iodobenzoate has a molecular weight of 367.19 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-amino-5-iodobenzoate is sourced from PubChem (CID 44829093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).