4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride

C17H27ClINO — CID 12761854

IUPAC4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C17H26INO.ClH/c1-17(2,3)13-9-12(16(20)15(18)10-13)11-19-14-7-5-4-6-8-14;/h9-10,14,19-20H,4-8,11H2,1-3H3;1H
InChIKeyCBCFLDIAYAQFGC-UHFFFAOYSA-N
MW423.77 g/mol
LogP5.14
Rot. Bonds3

About 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride

4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride (PubChem CID 12761854) has the molecular formula C17H27ClINO and a molecular weight of 423.77 g/mol. Its IUPAC name is 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride
PubChem CID12761854
Molecular FormulaC17H27ClINO
Molecular Weight423.77 g/mol
Exact Mass423.08
IUPAC Name4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C17H26INO.ClH/c1-17(2,3)13-9-12(16(20)15(18)10-13)11-19-14-7-5-4-6-8-14;/h9-10,14,19-20H,4-8,11H2,1-3H3;1H
InChIKeyCBCFLDIAYAQFGC-UHFFFAOYSA-N
XLogP5.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 55.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride (CID 12761854) is 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride is CC(C)(C)c1cc(I)c(O)c(CNC2CCCCC2)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride?
The InChIKey is CBCFLDIAYAQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26INO.ClH/c1-17(2,3)13-9-12(16(20)15(18)10-13)11-19-14-7-5-4-6-8-14;/h9-10,14,19-20H,4-8,11H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride?
4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride has a molecular weight of 423.77 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(cyclohexylamino)methyl]-6-iodophenol;hydrochloride is sourced from PubChem (CID 12761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).