1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride

C13H16ClIN2O — CID 16739247

IUPAC1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccc(I)cc1)Cn1ccnc1
InChIInChI=1S/C13H15IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10,13,17H,3,6,9H2;1H
InChIKeyGYKICXKDQTWYIQ-UHFFFAOYSA-N
MW378.64 g/mol
LogP2.90
Rot. Bonds5

About 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride

1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride (PubChem CID 16739247) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride
PubChem CID16739247
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccc(I)cc1)Cn1ccnc1
InChIInChI=1S/C13H15IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10,13,17H,3,6,9H2;1H
InChIKeyGYKICXKDQTWYIQ-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride?
The IUPAC name of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride (CID 16739247) is 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride?
The canonical SMILES for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride is Cl.OC(CCc1ccc(I)cc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride?
The InChIKey is GYKICXKDQTWYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10,13,17H,3,6,9H2;1H.
What are the key properties of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride?
1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride has a molecular weight of 378.64 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 16739247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).