6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol

C13H20INO — CID 21430737

IUPAC6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol
SMILESCCc1c(C(C)(C)C)cc(CN)c(O)c1I
InChIInChI=1S/C13H20INO/c1-5-9-10(13(2,3)4)6-8(7-15)12(16)11(9)14/h6,16H,5,7,15H2,1-4H3
InChIKeyHZNPCDARPHGIEU-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.32
Rot. Bonds2

About 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol

6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol (PubChem CID 21430737) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol.

Molecular Properties

Compound Name6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol
PubChem CID21430737
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Name6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol
SMILESCCc1c(C(C)(C)C)cc(CN)c(O)c1I
InChIInChI=1S/C13H20INO/c1-5-9-10(13(2,3)4)6-8(7-15)12(16)11(9)14/h6,16H,5,7,15H2,1-4H3
InChIKeyHZNPCDARPHGIEU-UHFFFAOYSA-N
XLogP3.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol?
The IUPAC name of 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol (CID 21430737) is 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol.
What is the SMILES notation for 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol?
The canonical SMILES for 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol is CCc1c(C(C)(C)C)cc(CN)c(O)c1I.
What is the InChIKey of 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol?
The InChIKey is HZNPCDARPHGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO/c1-5-9-10(13(2,3)4)6-8(7-15)12(16)11(9)14/h6,16H,5,7,15H2,1-4H3.
What are the key properties of 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol?
6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol has a molecular weight of 333.21 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-tert-butyl-3-ethyl-2-iodophenol is sourced from PubChem (CID 21430737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).