2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol

C13H20INO3S — CID 70481260

IUPAC2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(CN)c(O)c(S(=O)(=O)CI)c1
InChIInChI=1S/C13H20INO3S/c1-4-13(2,3)10-5-9(7-15)12(16)11(6-10)19(17,18)8-14/h5-6,16H,4,7-8,15H2,1-3H3
InChIKeyCZXIRJDIZKWMGQ-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.70
Rot. Bonds5

About 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol

2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol (PubChem CID 70481260) has the molecular formula C13H20INO3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol
PubChem CID70481260
Molecular FormulaC13H20INO3S
Molecular Weight397.28 g/mol
Exact Mass397.02
IUPAC Name2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(CN)c(O)c(S(=O)(=O)CI)c1
InChIInChI=1S/C13H20INO3S/c1-4-13(2,3)10-5-9(7-15)12(16)11(6-10)19(17,18)8-14/h5-6,16H,4,7-8,15H2,1-3H3
InChIKeyCZXIRJDIZKWMGQ-UHFFFAOYSA-N
XLogP2.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol (CID 70481260) is 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(CN)c(O)c(S(=O)(=O)CI)c1.
What is the InChIKey of 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol?
The InChIKey is CZXIRJDIZKWMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO3S/c1-4-13(2,3)10-5-9(7-15)12(16)11(6-10)19(17,18)8-14/h5-6,16H,4,7-8,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol?
2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol has a molecular weight of 397.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(iodomethylsulfonyl)-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 70481260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).