3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid

C17H19IN2O3 — CID 87450152

IUPAC3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(NI)c1Oc1ccccc1
InChIInChI=1S/C17H19IN2O3/c1-2-3-9-19-14-10-12(17(21)22)11-15(20-18)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,19-20H,2-3,9H2,1H3,(H,21,22)
InChIKeyNRUIPODFDYCUOF-UHFFFAOYSA-N
MW426.25 g/mol
LogP5.15
Rot. Bonds8

About 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid

3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid (PubChem CID 87450152) has the molecular formula C17H19IN2O3 and a molecular weight of 426.25 g/mol. Its IUPAC name is 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
PubChem CID87450152
Molecular FormulaC17H19IN2O3
Molecular Weight426.25 g/mol
Exact Mass426.04
IUPAC Name3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(NI)c1Oc1ccccc1
InChIInChI=1S/C17H19IN2O3/c1-2-3-9-19-14-10-12(17(21)22)11-15(20-18)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,19-20H,2-3,9H2,1H3,(H,21,22)
InChIKeyNRUIPODFDYCUOF-UHFFFAOYSA-N
XLogP5.15
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.25
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid?
The IUPAC name of 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid (CID 87450152) is 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid is CCCCNc1cc(C(=O)O)cc(NI)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid?
The InChIKey is NRUIPODFDYCUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O3/c1-2-3-9-19-14-10-12(17(21)22)11-15(20-18)16(14)23-13-7-5-4-6-8-13/h4-8,10-11,19-20H,2-3,9H2,1H3,(H,21,22).
What are the key properties of 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid?
3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid has a molecular weight of 426.25 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid is sourced from PubChem (CID 87450152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).