1-imidazol-1-yl-4-phenylbutan-2-ol

C13H16N2O — CID 13457355

IUPAC1-imidazol-1-yl-4-phenylbutan-2-ol
SMILESOC(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H16N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,13,16H,6-7,10H2
InChIKeyQSXQEVGUNYKBCO-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.88
Rot. Bonds5

About 1-imidazol-1-yl-4-phenylbutan-2-ol

1-imidazol-1-yl-4-phenylbutan-2-ol (PubChem CID 13457355) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yl-4-phenylbutan-2-ol
PubChem CID13457355
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-imidazol-1-yl-4-phenylbutan-2-ol
SMILESOC(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H16N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,13,16H,6-7,10H2
InChIKeyQSXQEVGUNYKBCO-UHFFFAOYSA-N
XLogP1.88
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-ol?
The IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-ol (CID 13457355) is 1-imidazol-1-yl-4-phenylbutan-2-ol.
What is the SMILES notation for 1-imidazol-1-yl-4-phenylbutan-2-ol?
The canonical SMILES for 1-imidazol-1-yl-4-phenylbutan-2-ol is OC(CCc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-phenylbutan-2-ol?
The InChIKey is QSXQEVGUNYKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11,13,16H,6-7,10H2.
What are the key properties of 1-imidazol-1-yl-4-phenylbutan-2-ol?
1-imidazol-1-yl-4-phenylbutan-2-ol has a molecular weight of 216.28 g/mol, XLogP of 1.88, 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-phenylbutan-2-ol is sourced from PubChem (CID 13457355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).