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

C13H17ClN2O — CID 25143490

IUPAC1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H16N2O.ClH/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;1H
InChIKeyNGSNCLSYTYANAL-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.30
Rot. Bonds5

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

1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride (PubChem CID 25143490) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride
PubChem CID25143490
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H16N2O.ClH/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;1H
InChIKeyNGSNCLSYTYANAL-UHFFFAOYSA-N
XLogP2.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.30
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;hydrochloride?
The IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride (CID 25143490) is 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride.
What is the SMILES notation for 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride?
The canonical SMILES for 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride is Cl.OC(CCc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride?
The InChIKey is NGSNCLSYTYANAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/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;1H.
What are the key properties of 1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride?
1-imidazol-1-yl-4-phenylbutan-2-ol;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 2.30, 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;hydrochloride is sourced from PubChem (CID 25143490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).