(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C15H21BrN2O2 — CID 107729738

IUPAC(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-3-11(2)17-6-8-18(9-7-17)15(20)13-10-12(16)4-5-14(13)19/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyPMXRXAUZOKNBQO-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.71
Rot. Bonds3

About (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 107729738) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID107729738
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-3-11(2)17-6-8-18(9-7-17)15(20)13-10-12(16)4-5-14(13)19/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyPMXRXAUZOKNBQO-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
4-bromo-2-[(4-butan-2-ylpiperazin-1-yl)methyl]phenol
CID 82979345
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
2-[1-(5-bromo-2-hydroxybenzoyl)azetidin-3-yl]propanoic acid
CID 107729488
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
(4-butan-2-ylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 55116787
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 107729738) is (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2cc(Br)ccc2O)CC1.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is PMXRXAUZOKNBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-11(2)17-6-8-18(9-7-17)15(20)13-10-12(16)4-5-14(13)19/h4-5,10-11,19H,3,6-9H2,1-2H3.
What are the key properties of (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 341.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 107729738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).