1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride

C17H28BrClN2O3 — CID 15944994

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C17H27BrN2O3.ClH/c1-2-19-7-9-20(10-8-19)13-16(21)14-22-11-12-23-17-5-3-15(18)4-6-17;/h3-6,16,21H,2,7-14H2,1H3;1H
InChIKeyWYVDYLWWNRWMQH-UHFFFAOYSA-N
MW423.78 g/mol
LogP2.26
Rot. Bonds9

About 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride

1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 15944994) has the molecular formula C17H28BrClN2O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID15944994
Molecular FormulaC17H28BrClN2O3
Molecular Weight423.78 g/mol
Exact Mass422.10
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl
InChIInChI=1S/C17H27BrN2O3.ClH/c1-2-19-7-9-20(10-8-19)13-16(21)14-22-11-12-23-17-5-3-15(18)4-6-17;/h3-6,16,21H,2,7-14H2,1H3;1H
InChIKeyWYVDYLWWNRWMQH-UHFFFAOYSA-N
XLogP2.26
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 15944994) is 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride is CCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1.Cl.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is WYVDYLWWNRWMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3.ClH/c1-2-19-7-9-20(10-8-19)13-16(21)14-22-11-12-23-17-5-3-15(18)4-6-17;/h3-6,16,21H,2,7-14H2,1H3;1H.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 423.78 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 15944994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).