[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone

C13H16BrClN2O2 — CID 106503094

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1Cl)N1CCN(CCBr)CC1
InChIInChI=1S/C13H16BrClN2O2/c14-3-4-16-5-7-17(8-6-16)13(19)11-9-10(18)1-2-12(11)15/h1-2,9,18H,3-8H2
InChIKeyZMFZRFDKZRVEFL-UHFFFAOYSA-N
MW347.64 g/mol
LogP2.20
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone (PubChem CID 106503094) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
PubChem CID106503094
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1Cl)N1CCN(CCBr)CC1
InChIInChI=1S/C13H16BrClN2O2/c14-3-4-16-5-7-17(8-6-16)13(19)11-9-10(18)1-2-12(11)15/h1-2,9,18H,3-8H2
InChIKeyZMFZRFDKZRVEFL-UHFFFAOYSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
(5-amino-2-chlorophenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789612
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
[4-(2-bromoethyl)piperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885135

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone (CID 106503094) is [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone is O=C(c1cc(O)ccc1Cl)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The InChIKey is ZMFZRFDKZRVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c14-3-4-16-5-7-17(8-6-16)13(19)11-9-10(18)1-2-12(11)15/h1-2,9,18H,3-8H2.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone has a molecular weight of 347.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 106503094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).