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

C13H15ClN2O — CID 20518654

IUPAC1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H14N2O.ClH/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12;/h1-5,8-9,11H,6-7,10H2;1H
InChIKeyRYLAADATXKIUGY-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.51
Rot. Bonds5

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

1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride (PubChem CID 20518654) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride
PubChem CID20518654
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)Cn1ccnc1
InChIInChI=1S/C13H14N2O.ClH/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12;/h1-5,8-9,11H,6-7,10H2;1H
InChIKeyRYLAADATXKIUGY-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10081625
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CID 58580486
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CID 51199
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CID 3057080
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CID 139082
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CID 10219621
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CID 9989980
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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride?
The IUPAC name of 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride (CID 20518654) is 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride.
What is the SMILES notation for 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride?
The canonical SMILES for 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride is Cl.O=C(CCc1ccccc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride?
The InChIKey is RYLAADATXKIUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.ClH/c16-13(10-15-9-8-14-11-15)7-6-12-4-2-1-3-5-12;/h1-5,8-9,11H,6-7,10H2;1H.
What are the key properties of 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride?
1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride has a molecular weight of 250.73 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-4-phenylbutan-2-one;hydrochloride is sourced from PubChem (CID 20518654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).