2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride

C11H17ClINO — CID 21430754

IUPAC2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride
SMILESCCC(C)c1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16INO.ClH/c1-3-7(2)8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H
InChIKeyLULXRBOTBOAWHZ-UHFFFAOYSA-N
MW341.62 g/mol
LogP3.39
Rot. Bonds3

About 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride

2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride (PubChem CID 21430754) has the molecular formula C11H17ClINO and a molecular weight of 341.62 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride
PubChem CID21430754
Molecular FormulaC11H17ClINO
Molecular Weight341.62 g/mol
Exact Mass341.00
IUPAC Name2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride
SMILESCCC(C)c1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C11H16INO.ClH/c1-3-7(2)8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H
InChIKeyLULXRBOTBOAWHZ-UHFFFAOYSA-N
XLogP3.39
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.62
LogP ≤ 53.39
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 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride (CID 21430754) is 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride is CCC(C)c1cc(I)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride?
The InChIKey is LULXRBOTBOAWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO.ClH/c1-3-7(2)8-4-9(6-13)11(14)10(12)5-8;/h4-5,7,14H,3,6,13H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride?
2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride has a molecular weight of 341.62 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride is sourced from PubChem (CID 21430754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).