4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride

C16H24BrClN2O2 — CID 120572545

IUPAC4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCCOc2ccccc2Br)C1C.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-12-13(2)19(10-9-18-12)16(20)8-5-11-21-15-7-4-3-6-14(15)17;/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3;1H
InChIKeyLCXSZPALLHUZJW-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.24
Rot. Bonds5

About 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride

4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 120572545) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID120572545
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCCOc2ccccc2Br)C1C.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-12-13(2)19(10-9-18-12)16(20)8-5-11-21-15-7-4-3-6-14(15)17;/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3;1H
InChIKeyLCXSZPALLHUZJW-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride (CID 120572545) is 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride is CC1NCCN(C(=O)CCCOc2ccccc2Br)C1C.Cl.
What is the InChIKey of 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is LCXSZPALLHUZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-12-13(2)19(10-9-18-12)16(20)8-5-11-21-15-7-4-3-6-14(15)17;/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3;1H.
What are the key properties of 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride?
4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120572545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).