2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride

C12H19ClINO — CID 21430771

IUPAC2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride
SMILESCC(C)(C)Cc1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-12(2,3)6-8-4-9(7-14)11(15)10(13)5-8;/h4-5,15H,6-7,14H2,1-3H3;1H
InChIKeyHUSKVBCYVAOLED-UHFFFAOYSA-N
MW355.65 g/mol
LogP3.47
Rot. Bonds2

About 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride

2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride (PubChem CID 21430771) has the molecular formula C12H19ClINO and a molecular weight of 355.65 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride
PubChem CID21430771
Molecular FormulaC12H19ClINO
Molecular Weight355.65 g/mol
Exact Mass355.02
IUPAC Name2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride
SMILESCC(C)(C)Cc1cc(I)c(O)c(CN)c1.Cl
InChIInChI=1S/C12H18INO.ClH/c1-12(2,3)6-8-4-9(7-14)11(15)10(13)5-8;/h4-5,15H,6-7,14H2,1-3H3;1H
InChIKeyHUSKVBCYVAOLED-UHFFFAOYSA-N
XLogP3.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 53.47
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-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride (CID 21430771) is 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride is CC(C)(C)Cc1cc(I)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride?
The InChIKey is HUSKVBCYVAOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO.ClH/c1-12(2,3)6-8-4-9(7-14)11(15)10(13)5-8;/h4-5,15H,6-7,14H2,1-3H3;1H.
What are the key properties of 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride?
2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride has a molecular weight of 355.65 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride is sourced from PubChem (CID 21430771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).